All ITMP compounds KG.ipynb

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  {
   "cell_type": "markdown",
   "id": "edc39ba2",
   "metadata": {},
   "source": [
    "## Package installation is required (only once)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "ce40f37e",
   "metadata": {},
   "outputs": [],
   "source": [
    "pip install -r packages.txt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "ff17579c",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pybel\n",
    "import pandas as pd\n",
    "from pybel.dsl import Protein\n",
    "from pybel.dsl import Abundance\n",
    "from pybel.dsl import Pathology\n",
    "from pybel.dsl import BiologicalProcess\n",
    "from pybel.dsl import Population\n",
    "from pybel.dsl import Gene\n",
    "from pybel.dsl import Rna\n",
    "from pybel.dsl import MicroRna\n",
    "from pybel.dsl import Fragment\n",
    "import chembl_webresource_client\n",
    "import openpyxl\n",
    "import networkx as nx\n",
    "from pybel.io.jupyter import to_jupyter\n",
    "import matplotlib.pyplot as plt\n",
    "import chembl_webresource_client\n",
    "from chembl_webresource_client.new_client import new_client\n",
    "import pubchempy\n",
    "import pickle\n",
    "import re\n",
    "#from ByCovidGraph import *\n",
    "import pubchempy as pcp\n",
    "from utils import *"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "c07ba506",
   "metadata": {},
   "outputs": [],
   "source": [
    "infile = open('data/normalized_data/itmp_chem_dis','rb')\n",
    "drugIndList = pickle.load(infile)\n",
    "infile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "fcadf6a8",
   "metadata": {},
   "outputs": [],
   "source": [
    "infile = open('data/normalized_data/itmp_chem_moa','rb')\n",
    "mechList = pickle.load(infile)\n",
    "infile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "5217d987",
   "metadata": {},
   "outputs": [],
   "source": [
    "infile = open('data/normalized_data/itmp_chem_act','rb')\n",
    "ActList = pickle.load(infile)\n",
    "infile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "74a10de0",
   "metadata": {},
   "outputs": [],
   "source": [
    "infile = open('data/normalized_data/chem2Gene','rb')\n",
    "chem2GeneList = pickle.load(infile)\n",
    "infile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "fd262cb9",
   "metadata": {},
   "outputs": [],
   "source": [
    "infile = open('data/normalized_data/Chem2Gene2Path','rb')\n",
    "chem2Gene_all = pickle.load(infile)\n",
    "infile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "7e860dc7",
   "metadata": {},
   "outputs": [],
   "source": [
    "infile = open('data/normalized_data/ActList2gene2Path','rb')\n",
    "ActList2gene2Path = pickle.load(infile)\n",
    "infile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "5f8b142d",
   "metadata": {},
   "outputs": [],
   "source": [
    "%load ByCovidGraph.py"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "dbb8a5f1",
   "metadata": {},
   "outputs": [],
   "source": [
    "itmp_Graph = pybel.BELGraph(name='itmpGraph')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "31287811",
   "metadata": {},
   "outputs": [],
   "source": [
    "#convert chembl ids to proteins wherever possible\n",
    "ActList2gene2Path = chembl2gene2path(chem2Gene_all,ActList)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "ccdada76",
   "metadata": {},
   "outputs": [],
   "source": [
    "#convert chembl ids to proteins wherever possible\n",
    "mechList = chembl2gene2path(chem2Gene_all,mechList)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "24c27a0f",
   "metadata": {},
   "outputs": [],
   "source": [
    "createGraph = chem2act_rel_2(ActList2gene2Path,itmp_Graph)\n",
    "createGraph = chem2dis_rel(drugIndList,itmp_Graph)\n",
    "createGraph = chem2moa_rel_2(mechList,itmp_Graph)\n",
    "createGraph = chem2gene2path_rel(chem2Gene_all,itmp_Graph)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "29e9b584",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "---------------------  ---------\n",
      "Name                   itmpGraph\n",
      "Version\n",
      "Number of Nodes        13566\n",
      "Number of Namespaces   6\n",
      "Number of Edges        82970\n",
      "Number of Annotations  0\n",
      "Number of Citations    1\n",
      "Number of Authors      0\n",
      "Number of Components   30\n",
      "Number of Warnings     0\n",
      "Network Density        4.51E-04\n",
      "---------------------  ---------\n",
      "\n",
      "Type (6)             Count  Example\n",
      "-----------------  -------  -----------------------------------------------------\n",
      "Abundance             5045  a(ChEMBLAssay:CHEMBL3625892)\n",
      "Pathology             3791  path(ChEMBL:CHEMBL2430359)\n",
      "Population            1497  pop(Disease:\"Pneumococcal Infections\")\n",
      "RNA                   1432  r(Pathway:\"Apoptotic cleavage of cellular proteins.\")\n",
      "miRNA                 1062  m(HP:TST)\n",
      "BiologicalProcess      739  bp(MOA:\"Matrix metalloproteinase 12 inhibitor\")\n",
      "\n",
      "Prefix (6)    Name                        Count  Example\n",
      "------------  ------------------------  -------  ------------------------------\n",
      "ChEMBLAssay                                5045  a(ChEMBLAssay:CHEMBL1109110)\n",
      "ChEMBL        ChEMBL                       3791  path(ChEMBL:CHEMBL1737)\n",
      "Disease                                    1497  pop(Disease:\"Aortic Aneurysm\")\n",
      "Pathway                                    1432  r(Pathway:\"Cilium Assembly.\")\n",
      "HP            Human Phenotype Ontology     1062  m(HP:MAPK1)\n",
      "MOA                                         739  bp(MOA:\"Lung surfactant\")\n",
      "\n",
      "Edge Type (6)                              Count  Example\n",
      "---------------------------------------  -------  -----------------------------------------------------------------------------------\n",
      "Population association Pathology           20154  pop(Disease:Sinusitis) association path(ChEMBL:CHEMBL600)\n",
      "Pathology association Abundance             6193  path(ChEMBL:CHEMBL1229535) association a(ChEMBLAssay:CHEMBL3223602)\n",
      "miRNA association RNA                       5477  m(HP:GSK3A) association r(Pathway:\"Replication of the SARS-CoV-1 genome.\")\n",
      "miRNA association Abundance                 5045  m(HP:HTR7) association a(ChEMBLAssay:CHEMBL620822)\n",
      "Pathology association BiologicalProcess     2368  path(ChEMBL:CHEMBL973) association bp(MOA:\"Dihydroorotate dehydrogenase inhibitor\")\n",
      "miRNA association Pathology                 2248  m(HP:TOP1) association path(ChEMBL:CHEMBL3989514)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "createGraph.summarize()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "86ecd056",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Counter({'HP': 1062,\n",
       "         'ChEMBLAssay': 5045,\n",
       "         'ChEMBL': 3791,\n",
       "         'Disease': 1497,\n",
       "         'MOA': 739,\n",
       "         'Pathway': 1432})"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pybel.struct.summary.count_namespaces(createGraph)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "id": "7a5f8270",
   "metadata": {},
   "outputs": [],
   "source": [
    "#Exporting the graph\n",
    "\n",
    "#to cytoscape compatible graphml \n",
    "pybel.to_graphml(createGraph,'data/normalized_data/Full_itmpGraph.graphml')\n",
    "\n",
    "#to regular BEL format\n",
    "pybel.dump(createGraph,'data/normalized_data/Full_itmpGraph.bel')\n",
    "\n",
    "#to neo4j\n",
    "pybel.to_csv(createGraph,'data/normalized_data/Full_itmpGraph.csv')\n",
    "\n",
    "#to sif\n",
    "pybel.to_sif(createGraph,'data/normalized_data/Full_itmpGraph.sif')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8a32f2e7",
   "metadata": {},
   "source": [
    "## Visualize graph for top 51 ITMP compounds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "640d5a5f",
   "metadata": {},
   "outputs": [],
   "source": [
    "itmp_top51 = pd.read_excel('data/normalized_data/CHEMBL_actives_Phenotypic.xlsx',sheet_name='Pchembl>6')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "d384376b",
   "metadata": {},
   "outputs": [],
   "source": [
    "itmp_top51 = list(itmp_top51['Molecule ChEMBL ID'])\n",
    "#type(itmp_top51)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "89fa8866",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'CHEMBL4303782'"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "itmp_top51[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "bba7d8d6",
   "metadata": {},
   "outputs": [
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       "                return o.source.index == d.index || o.target.index == d.index ? highlighted_link_color : default_link_color;\n",
       "            });\n",
       "        }\n",
       "    }\n",
       "\n",
       "\n",
       "    // Freeze the graph when space is pressed\n",
       "    function freezeGraph() {\n",
       "        // Space button Triggers STOP\n",
       "        if (d3.event.keyCode == 32) {\n",
       "            simulation.stop();\n",
       "        }\n",
       "    }\n",
       "\n",
       "    // Call freezeGraph when a key is pressed, freezeGraph checks whether this key is \"Space\" that triggers the freeze\n",
       "    d3.select(window).on(\"keydown\", freezeGraph);\n",
       "}\n",
       "\n",
       "require.config({\n",
       "    paths: {\n",
       "        d3: '//cdnjs.cloudflare.com/ajax/libs/d3/4.5.0/d3.min'\n",
       "    }\n",
       "});\n",
       "\n",
       "var elementInnerHTML = \"<div id='mudxrchkfoygjpqe'></div>\";\n",
       "\n",
       "element.append(elementInnerHTML);\n",
       "\n",
       "require(['d3'], function (d3) {\n",
       "    return init_d3_force(d3, {\"directed\": true, \"multigraph\": true, \"graph\": {\"pybel_version\": \"0.15.5\", \"document_metadata\": {}, \"namespace_url\": {}, \"namespace_pattern\": {}, \"annotation_url\": {}, \"annotation_pattern\": {}, \"annotation_list\": {}, \"annotation_curie\": [], \"annotation_miriam\": []}, \"nodes\": [{\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1120961\"}, \"id\": \"a927797f62ace5caac438cae18e1892c\", \"bel\": \"a(ChEMBLAssay:CHEMBL1120961)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1120962\"}, \"id\": \"db3cea791e100ce6cdbedd9a8bcfe9a3\", \"bel\": \"a(ChEMBLAssay:CHEMBL1120962)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1614377\"}, \"id\": \"b95790d81b51523d27783eef6de43709\", \"bel\": \"a(ChEMBLAssay:CHEMBL1614377)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": 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\"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 83, \"target\": 194, \"key\": \"f6df9ef13118fbc102222b3cd50127e7\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 83, \"target\": 190, \"key\": \"e9150105abd5cc888de4e850b72fe607\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 83, \"target\": 53, \"key\": \"c6cfb4e29c41a174df44048c3977f46f\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 83, \"target\": 69, \"key\": \"f01b694bd36c775dbf5693413d8fe8b6\"}]}, \"#mudxrchkfoygjpqe\", 1000, 650, {'Protein': '#1F77B4', 'Pathology': '#FF7F0E', 'BiologicalProcess': '#2CA02C', 'miRNA': '#D62728', 'Complex': '#98DF8A', 'Composite': '#9467BD', 'Reaction': '#000000', 'Gene': '#FFBB78', 'Abundance': '#AEC7E8', 'RNA': '#FF9896'});\n",
       "});"
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "nodes = [node for node in createGraph.nodes() if node.name in itmp_top51]\n",
    "to_jupyter(pybel.struct.mutation.induction.get_subgraph_by_neighborhood(createGraph, nodes))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "7efecca5",
   "metadata": {},
   "outputs": [],
   "source": [
    "#to_jupyter(pybel.struct.mutation.induction_expansion.get_subgraph_by_second_neighbors(test, nodes, filter_pathologies=False))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "id": "95b9cb9a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'EGFR'"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ActList2gene2Path['CHEMBL56731'][0]['Protein']"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2e49ec5d",
   "metadata": {},
   "source": [
    "# Monkeypox\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 94,
   "id": "c2e5a084",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['CHEMBL152', 'CHEMBL203321', 'CHEMBL1257073', 'CHEMBL1242629']"
      ]
     },
     "execution_count": 94,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# drugs from https://www.jglobalbiosecurity.com/articles/10.31646/gbio.12\n",
    "\n",
    "mpox = 'CHEMBL152 CHEMBL203321 CHEMBL1257073 CHEMBL1242629'.split()\n",
    "mpox"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "65c30ece",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[{'mechanism_of_action': 'Human herpesvirus 1 DNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL1872'}]\n",
      "[{'mechanism_of_action': 'DNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL3988586'}]\n",
      "[{'mechanism_of_action': 'Envelope phospholipase F13 (p37) inhibitor', 'target_chembl_id': 'CHEMBL4296170'}]\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "getMech = RetMech(mpox)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "9ddf822d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CHEMBL152': [{'mechanism_of_action': 'Human herpesvirus 1 DNA polymerase inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL1872'}],\n",
       " 'CHEMBL203321': [{'mechanism_of_action': 'DNA polymerase inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL3988586'}],\n",
       " 'CHEMBL1257073': [{'mechanism_of_action': 'Envelope phospholipase F13 (p37) inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL4296170'}]}"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "getMech"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "a444c49f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[{'mesh_heading': 'Virus Diseases'}, {'mesh_heading': 'Infections'}, {'mesh_heading': 'Kidney Diseases'}, {'mesh_heading': 'Sarcoma'}, '...(remaining elements truncated)...']\n",
      "[{'mesh_heading': 'Cytomegalovirus Infections'}, {'mesh_heading': 'Hemorrhagic Fever, Ebola'}, {'mesh_heading': 'Adenovirus Infections, Human'}, {'mesh_heading': 'Adenoviridae Infections'}, '...(remaining elements truncated)...']\n",
      "[{'mesh_heading': 'Virus Diseases'}, {'mesh_heading': 'Smallpox'}]\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "getDis = RetDrugInd(mpox)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "ec150cca",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1\n",
      "[]\n",
      "2\n",
      "[]\n",
      "3\n",
      "[]\n",
      "4\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "getAct = RetAct(mpox,0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "0080b110",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{}"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "getAct"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 115,
   "id": "16a175b0",
   "metadata": {},
   "outputs": [],
   "source": [
    "def RetAct(chemblIds,j):\n",
    "    GetAct = new_client.activity\n",
    "    ActList = []\n",
    "    #for i in range(len(chemblIds)):\n",
    "    #print(chemblIds[0])\n",
    "    for i in range(len(chemblIds)):\n",
    "        filtered_list=['assay_chembl_id','assay_type','pchembl_value','target_chembl_id','target_organism','bao_label']\n",
    "        #acts = GetAct.filter(molecule_chembl_id=chemblIds[i],pchembl_value__isnull=False,assay_type_iregex='(B|F)',target_organism='Homo sapiens').only(filtered_list)\n",
    "        #acts = GetAct.filter(molecule_chembl_id=chemblIds[i],pchembl_value__isnull=False,target_organism='Homo sapiens').only(filtered_list)\n",
    "        acts = GetAct.filter(molecule_chembl_id=chemblIds[i],pchembl_value__isnull=False)\n",
    "        j=j+1\n",
    "\n",
    "        #acts = [d for d in acts if d.get('target_organism') == 'Homo sapiens']\n",
    "        #acts = [d for d in acts if d.get('bao_label') == 'single protein format']\n",
    "        #acts = [d for d in acts if d.get('type') in ['Ki', 'IC50']]\n",
    "        acts = [d for d in acts if float(d.get('pchembl_value')) >= 6]\n",
    "        print(j)\n",
    "        #print(len(acts))\n",
    "        acts = acts[:5]\n",
    "        print(acts)\n",
    "        ActList.append(list(acts))\n",
    "    #print(ActList)\n",
    "    named_ActList = dict(zip(chemblIds,ActList))\n",
    "    named_ActList = {k: v for k, v in named_ActList.items() if v}\n",
    "    return(named_ActList)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "dace2706",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1\n",
      "[{'activity_comment': None, 'activity_id': 302681, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL746888', 'assay_description': 'Inhibitory activity against replication of HCMV in NHDF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1129529', 'document_journal': 'J. Med. Chem.', 'document_year': 1996, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 37715, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '500.0', 'target_chembl_id': 'CHEMBL614200', 'target_organism': 'Homo sapiens', 'target_pref_name': 'NHDF', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.5'}, {'activity_comment': None, 'activity_id': 454686, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689980', 'assay_description': 'Effective concentration required to inhibit HCMV AD169 strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148438', 'document_journal': 'J. Med. Chem.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 91315, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '600.0', 'target_chembl_id': 'CHEMBL613888', 'target_organism': 'Homo sapiens', 'target_pref_name': 'HEL', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.6'}, {'activity_comment': None, 'activity_id': 454687, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689981', 'assay_description': 'Effective concentration required to inhibit HCMV Davis strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148438', 'document_journal': 'J. Med. Chem.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 91315, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '1000.0', 'target_chembl_id': 'CHEMBL613888', 'target_organism': 'Homo sapiens', 'target_pref_name': 'HEL', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '1.0'}, {'activity_comment': None, 'activity_id': 1009210, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689978', 'assay_description': 'Effective concentration against human cytomegalovirus AD-169 strain in HEL cell cultures', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137972', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.80', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 129000, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '160.0', 'target_chembl_id': 'CHEMBL613888', 'target_organism': 'Homo sapiens', 'target_pref_name': 'HEL', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.16'}, {'activity_comment': None, 'activity_id': 1009211, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689979', 'assay_description': 'Effective concentration against human cytomegalovirus Davies strain in HEL cell cultures', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137972', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 129000, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '500.0', 'target_chembl_id': 'CHEMBL613888', 'target_organism': 'Homo sapiens', 'target_pref_name': 'HEL', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.5'}]\n",
      "2\n",
      "[{'activity_comment': None, 'activity_id': 1690936, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL859211', 'assay_description': 'Antiviral activity against HCMV AD-169 replication', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '9.05', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '0.9', 'target_chembl_id': 'CHEMBL371', 'target_organism': 'Human herpesvirus 5', 'target_pref_name': 'Human herpesvirus 5', 'target_tax_id': '10359', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.0009'}, {'activity_comment': None, 'activity_id': 1690938, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL859223', 'assay_description': 'Antiviral activity against MCMV Smith replication', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '9.05', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '0.9', 'target_chembl_id': 'CHEMBL613495', 'target_organism': 'Murid herpesvirus 1', 'target_pref_name': 'Murine cytomegalovirus', 'target_tax_id': '10366', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.0009'}, {'activity_comment': None, 'activity_id': 1690940, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL860527', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen replication in HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '7.10', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '80.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.08'}, {'activity_comment': None, 'activity_id': 1690942, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL860529', 'assay_description': 'Antiviral activity against Cowpox virus Brighton replication in HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '7.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '60.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.06'}, {'activity_comment': None, 'activity_id': 2301700, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL997977', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction of viral replication after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137662', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '6.10', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783495, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '800.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.8'}]\n",
      "3\n",
      "[{'activity_comment': None, 'activity_id': 1834951, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855401', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.05'}, {'activity_comment': None, 'activity_id': 1834953, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855403', 'assay_description': 'Antiviral activity against Vaccinia virus WR infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}, {'activity_comment': None, 'activity_id': 1834955, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855405', 'assay_description': 'Antiviral activity against Cowpox virus Brighton infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '6.32', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '480.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.48'}, {'activity_comment': None, 'activity_id': 2634592, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1004216', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction plaque formation after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137648', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783487, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.05'}, {'activity_comment': None, 'activity_id': 2634593, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1004217', 'assay_description': 'Antiviral activity against Vaccinia virus WR in HFF cells assessed as reduction plaque formation after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137648', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783487, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613168', 'target_organism': 'Vaccinia virus WR', 'target_pref_name': 'Vaccinia virus WR', 'target_tax_id': '10254', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}]\n",
      "4\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "getAct = RetAct(mpox,0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "a3f051f0",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['CHEMBL613888',\n",
       " 'CHEMBL613495',\n",
       " 'CHEMBL613493',\n",
       " 'CHEMBL613167',\n",
       " 'CHEMBL614200',\n",
       " 'CHEMBL613168',\n",
       " 'CHEMBL612672',\n",
       " 'CHEMBL371',\n",
       " 'CHEMBL3988586',\n",
       " 'CHEMBL4296170',\n",
       " 'CHEMBL1872']"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chemid = Ret_chembl_protein(getAct) + Ret_chembl_protein(getMech)\n",
    "chemid"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "9c7b14f3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "old 3\n",
      "newLen 1\n",
      "2\n",
      "[{'component_synonym': 'POL', 'syn_type': 'GENE_SYMBOL'}]\n"
     ]
    }
   ],
   "source": [
    "chem2uni = chembl2uniprot(chemid,0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "id": "e0cea0f6",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CHEMBL3988586': [{'component_synonym': 'POL', 'syn_type': 'GENE_SYMBOL'}]}"
      ]
     },
     "execution_count": 34,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem2uni"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "id": "b04d7d1f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CHEMBL152': [{'activity_comment': None,\n",
       "   'activity_id': 302681,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL746888',\n",
       "   'assay_description': 'Inhibitory activity against replication of HCMV in NHDF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1129529',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 1996,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 37715,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '500.0',\n",
       "   'target_chembl_id': 'CHEMBL614200',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'NHDF',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.5'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 454686,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689980',\n",
       "   'assay_description': 'Effective concentration required to inhibit HCMV AD169 strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1148438',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.22',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 91315,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '600.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.6'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 454687,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689981',\n",
       "   'assay_description': 'Effective concentration required to inhibit HCMV Davis strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1148438',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 91315,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '1000.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '1.0'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1009210,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689978',\n",
       "   'assay_description': 'Effective concentration against human cytomegalovirus AD-169 strain in HEL cell cultures',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137972',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.80',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 129000,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '160.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.16'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1009211,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689979',\n",
       "   'assay_description': 'Effective concentration against human cytomegalovirus Davies strain in HEL cell cultures',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137972',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 129000,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '500.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.5'}],\n",
       " 'CHEMBL203321': [{'activity_comment': None,\n",
       "   'activity_id': 1690936,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL859211',\n",
       "   'assay_description': 'Antiviral activity against HCMV AD-169 replication',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
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       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '0.9',\n",
       "   'target_chembl_id': 'CHEMBL371',\n",
       "   'target_organism': 'Human herpesvirus 5',\n",
       "   'target_pref_name': 'Human herpesvirus 5',\n",
       "   'target_tax_id': '10359',\n",
       "   'text_value': None,\n",
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       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.0009'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1690938,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL859223',\n",
       "   'assay_description': 'Antiviral activity against MCMV Smith replication',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
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       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '0.9',\n",
       "   'target_chembl_id': 'CHEMBL613495',\n",
       "   'target_organism': 'Murid herpesvirus 1',\n",
       "   'target_pref_name': 'Murine cytomegalovirus',\n",
       "   'target_tax_id': '10366',\n",
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       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
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       "  {'activity_comment': None,\n",
       "   'activity_id': 1690940,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL860527',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen replication in HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
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       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
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       "   'ligand_efficiency': None,\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 439012,\n",
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       "   'standard_value': '80.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
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       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
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       "  {'activity_comment': None,\n",
       "   'activity_id': 1690942,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL860529',\n",
       "   'assay_description': 'Antiviral activity against Cowpox virus Brighton replication in HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 439012,\n",
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       "   'standard_type': 'EC50',\n",
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       "   'standard_upper_value': None,\n",
       "   'standard_value': '60.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.06'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2301700,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL997977',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction of viral replication after 3 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137662',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
       "   'pchembl_value': '6.10',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 783495,\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '800.0',\n",
       "   'target_chembl_id': 'CHEMBL613167',\n",
       "   'target_organism': 'Vaccinia virus Copenhagen',\n",
       "   'target_pref_name': 'Vaccinia virus Copenhagen',\n",
       "   'target_tax_id': '10249',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.8'}],\n",
       " 'CHEMBL1257073': [{'activity_comment': None,\n",
       "   'activity_id': 1834951,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL855401',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142200',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 625964,\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '50.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.05'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1834953,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL855403',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus WR infected HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142200',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 625964,\n",
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       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '100.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.1'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1834955,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL855405',\n",
       "   'assay_description': 'Antiviral activity against Cowpox virus Brighton infected HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142200',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
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       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 625964,\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '480.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
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       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.48'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2634592,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1004216',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction plaque formation after 3 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137648',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
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       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 783487,\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '50.0',\n",
       "   'target_chembl_id': 'CHEMBL613167',\n",
       "   'target_organism': 'Vaccinia virus Copenhagen',\n",
       "   'target_pref_name': 'Vaccinia virus Copenhagen',\n",
       "   'target_tax_id': '10249',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.05'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2634593,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1004217',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus WR in HFF cells assessed as reduction plaque formation after 3 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137648',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'pchembl_value': '7.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 783487,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '100.0',\n",
       "   'target_chembl_id': 'CHEMBL613168',\n",
       "   'target_organism': 'Vaccinia virus WR',\n",
       "   'target_pref_name': 'Vaccinia virus WR',\n",
       "   'target_tax_id': '10254',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.1'}]}"
      ]
     },
     "execution_count": 36,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "getAct_new = chembl2gene2path(chem2uni,getAct)\n",
    "getAct_new"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 129,
   "id": "e941ff0b",
   "metadata": {},
   "outputs": [],
   "source": [
    "mpox_graph = pybel.BELGraph(name='mpox_chem')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "id": "53694e03",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/javascript": [
       "function init_d3_force(d3, graph, chart, width, height, function_colors) {\n",
       "    var focus_node = null;\n",
       "    var highlight_node = null;\n",
       "\n",
       "    // Highlight color variables\n",
       "\n",
       "    // Highlight color of the node boundering\n",
       "    const highlight_node_boundering = \"#4EB2D4\";\n",
       "\n",
       "    // Highlight color of the edge\n",
       "    const highlighted_link_color = \"#4EB2D4\";\n",
       "\n",
       "    // Text highlight color\n",
       "    const highlight_text = \"#4EB2D4\";\n",
       "\n",
       "    // Size when zooming scale\n",
       "    var size = d3.scalePow().exponent(1)\n",
       "        .domain([1, 100])\n",
       "        .range([8, 24]);\n",
       "\n",
       "    // Simulation parameters\n",
       "    const linkDistance = 100;\n",
       "    const fCharge = -1000;\n",
       "    const linkStrength = 0.7;\n",
       "    const collideStrength = 1;\n",
       "\n",
       "    // Simulation defined with variables\n",
       "    var simulation = d3.forceSimulation()\n",
       "        .force(\"link\", d3.forceLink()\n",
       "            .distance(linkDistance)\n",
       "            .strength(linkStrength)\n",
       "        )\n",
       "        .force(\"collide\", d3.forceCollide()\n",
       "            .radius(function (d) {\n",
       "                return d.r + 10\n",
       "            })\n",
       "            .strength(collideStrength)\n",
       "        )\n",
       "        .force(\"charge\", d3.forceManyBody()\n",
       "            .strength(fCharge)\n",
       "        )\n",
       "        .force(\"center\", d3.forceCenter(width / 2, height / 2))\n",
       "        .force(\"y\", d3.forceY(0))\n",
       "        .force(\"x\", d3.forceX(0));\n",
       "\n",
       "    // Pin down functionality\n",
       "    var node_drag = d3.drag()\n",
       "        .on(\"start\", dragstarted)\n",
       "        .on(\"drag\", dragged)\n",
       "        .on(\"end\", dragended);\n",
       "\n",
       "    function dragstarted(d) {\n",
       "        if (!d3.event.active) simulation.alphaTarget(0.3).restart();\n",
       "        d.fx = d.x;\n",
       "        d.fy = d.y;\n",
       "    }\n",
       "\n",
       "    function dragged(d) {\n",
       "        d.fx = d3.event.x;\n",
       "        d.fy = d3.event.y;\n",
       "    }\n",
       "\n",
       "    function dragended(d) {\n",
       "        if (!d3.event.active) simulation.alphaTarget(0);\n",
       "    }\n",
       "\n",
       "    function releasenode(d) {\n",
       "        d.fx = null;\n",
       "        d.fy = null;\n",
       "    }\n",
       "\n",
       "    //END Pin down functionality\n",
       "\n",
       "\n",
       "    /**\n",
       "     * Gets the best name for a node object\n",
       "     * @param {object} d object\n",
       "     * @returns {str} canonical name of the node\n",
       "     */\n",
       "    function getCanonicalName(d) {\n",
       "        if (d.concept && d.concept.name && !(d.variants || d.reactants || d.products || d.members)) {\n",
       "            return d.concept.name\n",
       "        } else if (d.bel) {\n",
       "            return d.bel\n",
       "        } else {\n",
       "            console.log('Undefined node: ' + d);\n",
       "            return 'UNDEFINED'\n",
       "        }\n",
       "    }\n",
       "\n",
       "    const color_circunferencia = \"black\";\n",
       "    const default_link_color = \"#AAAAAA\";\n",
       "    const nominal_base_node_size = 8;\n",
       "\n",
       "    // Normal and highlighted stroke of the links (double the width of the link when highlighted)\n",
       "    const nominal_stroke = 1.5;\n",
       "\n",
       "    // Zoom variables\n",
       "    const min_zoom = 0.1;\n",
       "    const max_zoom = 10;\n",
       "\n",
       "    var svg = d3.select(chart).append(\"svg\")\n",
       "        .attr(\"width\", width)\n",
       "        .attr(\"height\", height);\n",
       "\n",
       "    // // Create definition for arrowhead.\n",
       "    svg.append(\"defs\").append(\"marker\")\n",
       "        .attr(\"id\", \"arrowhead\")\n",
       "        .attr(\"viewBox\", \"0 -5 10 10\")\n",
       "        .attr(\"refX\", 20)\n",
       "        .attr(\"refY\", 0)\n",
       "        .attr(\"markerUnits\", \"strokeWidth\")\n",
       "        .attr(\"markerWidth\", 6)\n",
       "        .attr(\"markerHeight\", 6)\n",
       "        .attr(\"orient\", \"auto\")\n",
       "        .append(\"path\")\n",
       "        .attr(\"d\", \"M0,-5L10,0L0,5\");\n",
       "\n",
       "    // // Create definition for stub.\n",
       "    svg.append(\"defs\").append(\"marker\")\n",
       "        .attr(\"id\", \"stub\")\n",
       "        .attr(\"viewBox\", \"-1 -5 2 10\")\n",
       "        .attr(\"refX\", 15)\n",
       "        .attr(\"refY\", 0)\n",
       "        .attr(\"markerUnits\", \"strokeWidth\")\n",
       "        .attr(\"markerWidth\", 6)\n",
       "        .attr(\"markerHeight\", 6)\n",
       "        .attr(\"orient\", \"auto\")\n",
       "        .append(\"path\")\n",
       "        .attr(\"d\", \"M 0,0 m -1,-5 L 1,-5 L 1,5 L -1,5 Z\");\n",
       "\n",
       "    // Background\n",
       "    svg.append(\"rect\")\n",
       "        .attr(\"width\", \"100%\")\n",
       "        .attr(\"height\", \"100%\")\n",
       "        .attr(\"fill\", \"#ffffff\")\n",
       "        .style(\"pointer-events\", \"all\")\n",
       "        // Zoom + panning functionality\n",
       "        .call(d3.zoom()\n",
       "            .scaleExtent([min_zoom, max_zoom])\n",
       "            .on(\"zoom\", zoomed))\n",
       "        .on(\"dblclick.zoom\", null);\n",
       "\n",
       "\n",
       "    function zoomed() {\n",
       "        g.attr(\"transform\", d3.event.transform);\n",
       "    }\n",
       "\n",
       "    // g = svg object where the graph will be appended\n",
       "    var g = svg.append(\"g\");\n",
       "\n",
       "    var linkedByIndex = {};\n",
       "    graph.links.forEach(function (d) {\n",
       "        linkedByIndex[d.source + \",\" + d.target] = true;\n",
       "    });\n",
       "\n",
       "    function isConnected(a, b) {\n",
       "        return linkedByIndex[a.index + \",\" + b.index] || linkedByIndex[b.index + \",\" + a.index] || a.index == b.index;\n",
       "    }\n",
       "\n",
       "    function ticked() {\n",
       "        link.attr(\"x1\", function (d) {\n",
       "            return d.source.x;\n",
       "        })\n",
       "            .attr(\"y1\", function (d) {\n",
       "                return d.source.y;\n",
       "            })\n",
       "            .attr(\"x2\", function (d) {\n",
       "                return d.target.x;\n",
       "            })\n",
       "            .attr(\"y2\", function (d) {\n",
       "                return d.target.y;\n",
       "            });\n",
       "\n",
       "        node\n",
       "            .attr(\"transform\", function (d) {\n",
       "                return \"translate(\" + d.x + \", \" + d.y + \")\";\n",
       "            });\n",
       "    }\n",
       "\n",
       "\n",
       "    simulation\n",
       "        .nodes(graph.nodes)\n",
       "        .on(\"tick\", ticked);\n",
       "\n",
       "    simulation.force(\"link\")\n",
       "        .links(graph.links);\n",
       "\n",
       "    // Definition of links nodes text...\n",
       "\n",
       "    var link = g.selectAll(\".link\")\n",
       "        .data(graph.links)\n",
       "        .enter().append(\"line\")\n",
       "        .style(\"stroke-width\", nominal_stroke)\n",
       "        .style(\"stroke\", default_link_color)\n",
       "        .style(\"stroke-dasharray\", function (d) {\n",
       "            if (['decreases', 'directlyDecreases', 'increases', 'directlyIncreases', 'negativeCorrelation',\n",
       "                'positiveCorrelation'].indexOf(d.relation) >= 0) {\n",
       "                return \"none\"\n",
       "            } else {\n",
       "                return \"4, 4\"\n",
       "            }\n",
       "        })\n",
       "        .attr(\"marker-start\", function (d) {\n",
       "            if ('positiveCorrelation' == d.relation) {\n",
       "                return \"url(#arrowhead)\"\n",
       "            }\n",
       "            else if ('negativeCorrelation' == d.relation) {\n",
       "                return \"url(#stub)\"\n",
       "            }\n",
       "            else {\n",
       "                return \"\"\n",
       "            }\n",
       "        })\n",
       "        .attr(\"marker-end\", function (d) {\n",
       "            if (['increases', 'directlyIncreases', 'positiveCorrelation', 'isA', 'partOf'].indexOf(d.relation) >= 0) {\n",
       "                return \"url(#arrowhead)\"\n",
       "            } else if (['decreases', 'directlyDecreases', 'negativeCorrelation'].indexOf(d.relation) >= 0) {\n",
       "                return \"url(#stub)\"\n",
       "            } else {\n",
       "                return \"\"\n",
       "            }\n",
       "        });\n",
       "\n",
       "    var node = g.selectAll(\".nodes\")\n",
       "        .data(graph.nodes)\n",
       "        .enter().append(\"g\")\n",
       "        .attr(\"class\", \"node\")\n",
       "        // Next two lines -> Pin down functionality\n",
       "        .on('dblclick', releasenode)\n",
       "        .call(node_drag);\n",
       "\n",
       "    var circle = node.append(\"path\")\n",
       "        .attr(\"d\", d3.symbol()\n",
       "            .size(function (d) {\n",
       "                return Math.PI * Math.pow(size(d.size) || nominal_base_node_size, 2);\n",
       "            })\n",
       "        )\n",
       "        .attr(\"class\", function (d) {\n",
       "            return d.function\n",
       "        })\n",
       "        .style('fill', function (d) {\n",
       "            return function_colors[d.function]\n",
       "        })\n",
       "        .style(\"stroke-width\", nominal_stroke)\n",
       "        .style(\"stroke\", color_circunferencia);\n",
       "\n",
       "    var text = node.append(\"text\")\n",
       "        .attr(\"class\", \"node-name\")\n",
       "        // .attr(\"id\", nodehashes[d])\n",
       "        .attr(\"fill\", \"black\")\n",
       "        .attr(\"dx\", 12)\n",
       "        .attr(\"dy\", \".35em\")\n",
       "        .text(function (d) {\n",
       "            return getCanonicalName(d)\n",
       "        });\n",
       "\n",
       "    // Highlight on mouseenter and back to normal on mouseout\n",
       "    node.on(\"mouseenter\", function (d) {\n",
       "        set_highlight(d);\n",
       "    })\n",
       "        .on(\"mousedown\", function () {\n",
       "            d3.event.stopPropagation();\n",
       "        }).on(\"mouseout\", function () {\n",
       "        exit_highlight();\n",
       "    });\n",
       "\n",
       "    function exit_highlight() {\n",
       "        highlight_node = null;\n",
       "        if (focus_node === null) {\n",
       "            if (highlight_node_boundering != color_circunferencia) {\n",
       "                circle.style(\"stroke\", color_circunferencia);\n",
       "                text.style(\"fill\", \"black\");\n",
       "                link.style(\"stroke\", default_link_color);\n",
       "            }\n",
       "        }\n",
       "    }\n",
       "\n",
       "    function set_highlight(d) {\n",
       "        if (focus_node !== null) d = focus_node;\n",
       "        highlight_node = d;\n",
       "\n",
       "        if (highlight_node_boundering != color_circunferencia) {\n",
       "            circle.style(\"stroke\", function (o) {\n",
       "                return isConnected(d, o) ? highlight_node_boundering : color_circunferencia;\n",
       "            });\n",
       "            text.style(\"fill\", function (o) {\n",
       "                return isConnected(d, o) ? highlight_text : \"black\";\n",
       "            });\n",
       "            link.style(\"stroke\", function (o) {\n",
       "                return o.source.index == d.index || o.target.index == d.index ? highlighted_link_color : default_link_color;\n",
       "            });\n",
       "        }\n",
       "    }\n",
       "\n",
       "\n",
       "    // Freeze the graph when space is pressed\n",
       "    function freezeGraph() {\n",
       "        // Space button Triggers STOP\n",
       "        if (d3.event.keyCode == 32) {\n",
       "            simulation.stop();\n",
       "        }\n",
       "    }\n",
       "\n",
       "    // Call freezeGraph when a key is pressed, freezeGraph checks whether this key is \"Space\" that triggers the freeze\n",
       "    d3.select(window).on(\"keydown\", freezeGraph);\n",
       "}\n",
       "\n",
       "require.config({\n",
       "    paths: {\n",
       "        d3: '//cdnjs.cloudflare.com/ajax/libs/d3/4.5.0/d3.min'\n",
       "    }\n",
       "});\n",
       "\n",
       "var elementInnerHTML = \"<div id='qmjxyoekrvbtzchu'></div>\";\n",
       "\n",
       "element.append(elementInnerHTML);\n",
       "\n",
       "require(['d3'], function (d3) {\n",
       "    return init_d3_force(d3, {\"directed\": true, \"multigraph\": true, \"graph\": {\"pybel_version\": \"0.15.5\", \"document_metadata\": {\"name\": \"mpox_chem\"}, \"namespace_url\": {}, \"namespace_pattern\": {}, \"annotation_url\": {}, \"annotation_pattern\": {}, \"annotation_list\": {}, \"annotation_curie\": [], \"annotation_miriam\": []}, \"nodes\": [{\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1004216\"}, \"id\": \"3e225887af684e33948863b890c92002\", \"bel\": \"a(ChEMBLAssay:CHEMBL1004216)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1004217\"}, \"id\": \"6fa960db14060a726856496c61aeab99\", \"bel\": \"a(ChEMBLAssay:CHEMBL1004217)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689978\"}, \"id\": \"8c3558a2d4481b4f125b7aa0ad8dd2a8\", \"bel\": \"a(ChEMBLAssay:CHEMBL689978)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689979\"}, \"id\": \"3978cfe04cd2bd20528d888fc4aa473d\", \"bel\": \"a(ChEMBLAssay:CHEMBL689979)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689980\"}, \"id\": \"3d871436f467468c18f74e8d0314b041\", \"bel\": \"a(ChEMBLAssay:CHEMBL689980)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689981\"}, \"id\": \"0d9e457e660b96e281d4b75a873f2b28\", \"bel\": \"a(ChEMBLAssay:CHEMBL689981)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL746888\"}, \"id\": \"475655b8f0dbbcfdb5e7a4826196ba8b\", \"bel\": \"a(ChEMBLAssay:CHEMBL746888)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL855401\"}, \"id\": \"428ca20ee01a838643631a73dba23092\", \"bel\": \"a(ChEMBLAssay:CHEMBL855401)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL855403\"}, \"id\": \"989b7b6ca278f3cf3f97d0308f416191\", \"bel\": \"a(ChEMBLAssay:CHEMBL855403)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL855405\"}, \"id\": \"fa429e56cef6bd3b13d2321edb6c0ee6\", \"bel\": \"a(ChEMBLAssay:CHEMBL855405)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL859211\"}, \"id\": \"effdc6eafd8a92d1f2db43801a0412fe\", \"bel\": \"a(ChEMBLAssay:CHEMBL859211)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL859223\"}, \"id\": \"574acb25f10c1cb2304549e0e787d5ae\", \"bel\": \"a(ChEMBLAssay:CHEMBL859223)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL860527\"}, \"id\": \"7d41966f01bf0935b39bda02cfa5e4b0\", \"bel\": \"a(ChEMBLAssay:CHEMBL860527)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL860529\"}, \"id\": \"086f7e253ad9f5ffa51a2d2fe7a5183e\", \"bel\": \"a(ChEMBLAssay:CHEMBL860529)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL997977\"}, \"id\": \"ee4dfc571d3ab6d69a0d921d8ddb463d\", \"bel\": \"a(ChEMBLAssay:CHEMBL997977)\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"DNA polymerase inhibitor\"}, \"id\": \"0cccbd0795f233509f55c4d2d5547efc\", \"bel\": \"bp(MOA:\\\"DNA polymerase inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"Envelope phospholipase F13 (p37) inhibitor\"}, \"id\": \"f8b647189488a7eda08c8e74ae7539d7\", \"bel\": \"bp(MOA:\\\"Envelope phospholipase F13 (p37) inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"Human herpesvirus 1 DNA polymerase inhibitor\"}, \"id\": \"283e124a0ad4b732e6c344648d1dbe96\", \"bel\": \"bp(MOA:\\\"Human herpesvirus 1 DNA polymerase inhibitor\\\")\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL1872\"}, \"id\": \"94def43cfd128ec5c74bff5b75de9d2f\", \"bel\": \"m(HP:CHEMBL1872)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL371\"}, \"id\": \"d2318691d4596d3137d8dc3ef61853d1\", \"bel\": \"m(HP:CHEMBL371)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL3988586\"}, \"id\": \"774266f46dcb2ece585fcb2b053b21f8\", \"bel\": \"m(HP:CHEMBL3988586)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL4296170\"}, \"id\": \"c029598d2b67ce28b38fa3e98d16fdc3\", \"bel\": \"m(HP:CHEMBL4296170)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL612672\"}, \"id\": \"d0ce2771582620b1d4d018f018e9f7f8\", \"bel\": \"m(HP:CHEMBL612672)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL613167\"}, \"id\": \"f3a27e5caf1e983b4b78b135e0f4fbab\", \"bel\": \"m(HP:CHEMBL613167)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL613168\"}, \"id\": \"f76bc4308d2ff27dea29f1af4dfe6715\", \"bel\": \"m(HP:CHEMBL613168)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL613493\"}, \"id\": \"c21f40a8b6b22c8ecff58f83634d2486\", \"bel\": \"m(HP:CHEMBL613493)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL613495\"}, \"id\": \"7c0c1ff26a255b887fec2b0e76cd8df6\", \"bel\": \"m(HP:CHEMBL613495)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL613888\"}, \"id\": \"8adb176d8b9566b8f5cd0f117ba4be27\", \"bel\": \"m(HP:CHEMBL613888)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL614200\"}, \"id\": \"42803660aac3abe1604ef8969b07d64b\", \"bel\": \"m(HP:CHEMBL614200)\"}, {\"function\": \"Pathology\", \"concept\": {\"namespace\": 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\"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 26, \"target\": 11, \"key\": \"1fe962feb29707aff44dcc519f7fa3c9\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 11, \"target\": 26, \"key\": \"629c2aef9fbcd6a8479d310b93b90791\"}, {\"assayType\": \"F\", \"pChEMBL\": \"9.05\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 11, \"target\": 31, \"key\": \"3fef812ed58ef5d45c6d509d1bcff08b\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 25, \"target\": 12, \"key\": \"1719382cce5399d4f6430a95db47a66c\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 25, \"target\": 7, \"key\": \"51abf18ad38f8c970a65d5a1e95525d9\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 25, \"target\": 8, \"key\": \"6990a34dd3b2250a20a0748da1d47abe\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 12, \"target\": 25, \"key\": \"c32d4fe3f182e0d01452ecbebc58b379\"}, {\"assayType\": \"F\", \"pChEMBL\": \"7.10\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 12, \"target\": 31, \"key\": \"b6902b95355511e475726f1f0283ba5c\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 22, \"target\": 13, \"key\": \"4ce6e97fc9c03b6d4c07b4d67046e501\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 22, \"target\": 9, \"key\": \"58ed442098c53ee4dfda744b8a56a80c\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 13, \"target\": 22, \"key\": \"14499f717a8adc60e4b2775be542078a\"}, {\"assayType\": \"F\", \"pChEMBL\": \"7.22\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 13, \"target\": 31, \"key\": \"b1ead646845d5d3993c57caec83978c1\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 23, \"target\": 14, \"key\": \"2cdd9adb6aa7f6e55dbc434fedd0146c\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 23, \"target\": 0, \"key\": \"0964ca8180e30eedcd12ad1b2fbe3c34\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 14, \"target\": 23, \"key\": \"6b8e32df7351e23a5f928f22ce523869\"}, {\"assayType\": \"F\", \"pChEMBL\": \"6.10\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 14, \"target\": 31, \"key\": \"8a626d7a270eb8c0170939b6cb4398bd\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 7, \"target\": 25, \"key\": \"ae770a34980459c1b72c62edb2f34236\"}, {\"assayType\": \"F\", \"pChEMBL\": \"7.30\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 7, \"target\": 29, \"key\": \"8d68310171ddcda7b7abb76e8d62078f\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 8, \"target\": 25, \"key\": \"85b1d792151234c99bb84d6d3ab7ca45\"}, {\"assayType\": \"F\", \"pChEMBL\": \"7.00\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 8, \"target\": 29, \"key\": \"6f7dac3a2f53cd1114c789f40c59eff7\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 9, \"target\": 22, \"key\": \"ff08e861d116d99b2b17647d8a579808\"}, {\"assayType\": \"F\", \"pChEMBL\": \"6.32\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 9, \"target\": 29, \"key\": \"83438e9fa2cda5d60ed1ab9ae73407b3\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 0, \"target\": 23, \"key\": \"768d2032ac6b896d360b7db2e9bfb081\"}, {\"assayType\": \"F\", \"pChEMBL\": \"7.30\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 0, \"target\": 29, \"key\": \"4d7e5e7fd57a30b2c12acfd52998976f\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 24, \"target\": 1, \"key\": \"8994abb4813d9949ca7f5f078338f019\"}, {\"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 1, \"target\": 24, \"key\": \"29be4c21805e5c9d860e486207ec637d\"}, {\"assayType\": \"F\", \"pChEMBL\": \"7.00\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 1, \"target\": 29, \"key\": \"bba6d33758269d4a1b51e12390d27b2e\"}]}, \"#qmjxyoekrvbtzchu\", 1000, 650, {'Protein': '#1F77B4', 'Pathology': '#FF7F0E', 'BiologicalProcess': '#2CA02C', 'miRNA': '#D62728', 'Complex': '#98DF8A', 'Composite': '#9467BD', 'Reaction': '#000000', 'Gene': '#FFBB78', 'Abundance': '#AEC7E8', 'RNA': '#FF9896'});\n",
       "});"
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mpox_graph = chem2moa_rel_2(getMech,mpox)\n",
    "mpox_graph = chem2dis_rel(getDis,mpox)\n",
    "mpox_graph = chem2act_rel_2(getAct,mpox)\n",
    "#mpox_graph = chem2gene2path_rel(getAct,mpox)\n",
    "to_jupyter(mpox_graph)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "id": "b0c384eb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0      11773602\n",
       "1      11463022\n",
       "2      16124688\n",
       "3      16124688\n",
       "4      16124688\n",
       "        ...    \n",
       "76     16124688\n",
       "77    118895044\n",
       "78    118895042\n",
       "79    155545375\n",
       "80    155521397\n",
       "Name: cid, Length: 81, dtype: int64"
      ]
     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#reading file from pubchem for monkeypox \n",
    "#https://pubchem.ncbi.nlm.nih.gov/taxonomy/10244\n",
    "\n",
    "mpox_pchem = pd.read_csv('data/normalized_data/TaxID_10244_bioactivity.csv')\n",
    "mpox_pchem_cid = mpox_pchem['cid']\n",
    "mpox_pchem_cid"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "id": "8153716b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "24"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(set(mpox_pchem_cid))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "id": "b1ed746b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "11773602\n",
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      "118895042\n",
      "155545375\n",
      "155545375\n",
      "155521397\n",
      "155521397\n"
     ]
    }
   ],
   "source": [
    "cid2chembl_dict = []\n",
    "\n",
    "for id in mpox_pchem_cid:\n",
    "    #if id != 'None':\n",
    "    print(id)\n",
    "    GetChembl = {}\n",
    "    c=pcp.Compound.from_cid(id)\n",
    "    print(id)\n",
    "    syn = c.synonyms\n",
    "    for s in syn:\n",
    "        #if s.startswith('SCHEMBL'):\n",
    "            #GetChembl['SCHEMBL'] = s\n",
    "        if s.startswith('CHEMBL'):\n",
    "            GetChembl['CHEMBL'] = s\n",
    "\n",
    "    cid2chembl_dict.append(GetChembl)\n",
    "        "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "id": "0dd7f20e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['CHEMBL220610']"
      ]
     },
     "execution_count": 66,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list(cid2chembl_dict[0].values())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 80,
   "id": "fb961445",
   "metadata": {},
   "outputs": [],
   "source": [
    "chemblid = []\n",
    "\n",
    "for id in cid2chembl_dict:\n",
    "    #chemblid.append()\n",
    "    #print(id.values())\n",
    "    chembl = list(id.values())\n",
    "    #print(chembl[0])\n",
    "    chemblid.append(chembl[0])\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 100,
   "id": "ea3ebde7",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['CHEMBL220150',\n",
       " 'CHEMBL113930',\n",
       " 'CHEMBL321500',\n",
       " 'CHEMBL114867',\n",
       " 'CHEMBL219691',\n",
       " 'CHEMBL221054',\n",
       " 'CHEMBL3357215',\n",
       " 'CHEMBL220098',\n",
       " 'CHEMBL203321',\n",
       " 'CHEMBL4565849',\n",
       " 'CHEMBL3753489',\n",
       " 'CHEMBL3753637',\n",
       " 'CHEMBL1643',\n",
       " 'CHEMBL3290663',\n",
       " 'CHEMBL4449833',\n",
       " 'CHEMBL1257073',\n",
       " 'CHEMBL152',\n",
       " 'CHEMBL392630',\n",
       " 'CHEMBL494759',\n",
       " 'CHEMBL326139',\n",
       " 'CHEMBL112159',\n",
       " 'CHEMBL360506',\n",
       " 'CHEMBL3357216',\n",
       " 'CHEMBL1242629',\n",
       " 'CHEMBL375768',\n",
       " 'CHEMBL220610',\n",
       " 'CHEMBL152',\n",
       " 'CHEMBL203321',\n",
       " 'CHEMBL1257073',\n",
       " 'CHEMBL1242629']"
      ]
     },
     "execution_count": 100,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chemblid = set(chemblid)\n",
    "chemblid = list(chemblid) + mpox\n",
    "chemblid"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 110,
   "id": "cc752ede",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['CHEMBL152', 'CHEMBL203321', 'CHEMBL1257073', 'CHEMBL1242629']"
      ]
     },
     "execution_count": 110,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mpox"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 120,
   "id": "4b47634b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[{'mechanism_of_action': 'DNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL3988586'}]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[{'mechanism_of_action': \"Inosine-5'-monophosphate dehydrogenase 1 inhibitor\", 'target_chembl_id': 'CHEMBL1822'}, {'mechanism_of_action': 'Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL5375'}, {'mechanism_of_action': 'RNA inhibitor', 'target_chembl_id': 'CHEMBL2363073'}]\n",
      "[]\n",
      "[]\n",
      "[{'mechanism_of_action': 'Envelope phospholipase F13 (p37) inhibitor', 'target_chembl_id': 'CHEMBL4296170'}]\n",
      "[{'mechanism_of_action': 'Human herpesvirus 1 DNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL1872'}]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[{'mechanism_of_action': 'Human herpesvirus 1 DNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL1872'}]\n",
      "[{'mechanism_of_action': 'DNA polymerase inhibitor', 'target_chembl_id': 'CHEMBL3988586'}]\n",
      "[{'mechanism_of_action': 'Envelope phospholipase F13 (p37) inhibitor', 'target_chembl_id': 'CHEMBL4296170'}]\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "pchem_mech = RetMech(chemblid)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 121,
   "id": "a72f3e5c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CHEMBL203321': [{'mechanism_of_action': 'DNA polymerase inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL3988586'}],\n",
       " 'CHEMBL1643': [{'mechanism_of_action': \"Inosine-5'-monophosphate dehydrogenase 1 inhibitor\",\n",
       "   'target_chembl_id': 'CHEMBL1822'},\n",
       "  {'mechanism_of_action': 'Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL5375'},\n",
       "  {'mechanism_of_action': 'RNA inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL2363073'}],\n",
       " 'CHEMBL1257073': [{'mechanism_of_action': 'Envelope phospholipase F13 (p37) inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL4296170'}],\n",
       " 'CHEMBL152': [{'mechanism_of_action': 'Human herpesvirus 1 DNA polymerase inhibitor',\n",
       "   'target_chembl_id': 'CHEMBL1872'}]}"
      ]
     },
     "execution_count": 121,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pchem_mech"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 122,
   "id": "dcdae961",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[{'mesh_heading': 'Cytomegalovirus Infections'}, {'mesh_heading': 'Hemorrhagic Fever, Ebola'}, {'mesh_heading': 'Adenovirus Infections, Human'}, {'mesh_heading': 'Adenoviridae Infections'}, '...(remaining elements truncated)...']\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[{'mesh_heading': 'Leukemia, Myeloid, Acute'}, {'mesh_heading': 'Hepatitis C, Chronic'}, {'mesh_heading': 'Hepatitis C'}, {'mesh_heading': 'Hepatitis B, Chronic'}, '...(remaining elements truncated)...']\n",
      "[]\n",
      "[]\n",
      "[{'mesh_heading': 'Virus Diseases'}, {'mesh_heading': 'Smallpox'}]\n",
      "[{'mesh_heading': 'Virus Diseases'}, {'mesh_heading': 'Infections'}, {'mesh_heading': 'Kidney Diseases'}, {'mesh_heading': 'Sarcoma'}, '...(remaining elements truncated)...']\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[]\n",
      "[{'mesh_heading': 'Virus Diseases'}, {'mesh_heading': 'Infections'}, {'mesh_heading': 'Kidney Diseases'}, {'mesh_heading': 'Sarcoma'}, '...(remaining elements truncated)...']\n",
      "[{'mesh_heading': 'Cytomegalovirus Infections'}, {'mesh_heading': 'Hemorrhagic Fever, Ebola'}, {'mesh_heading': 'Adenovirus Infections, Human'}, {'mesh_heading': 'Adenoviridae Infections'}, '...(remaining elements truncated)...']\n",
      "[{'mesh_heading': 'Virus Diseases'}, {'mesh_heading': 'Smallpox'}]\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "pchem_dis = RetDrugInd(chemblid)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 123,
   "id": "90674351",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CHEMBL203321': [{'mesh_heading': 'Cytomegalovirus Infections'},\n",
       "  {'mesh_heading': 'Hemorrhagic Fever, Ebola'},\n",
       "  {'mesh_heading': 'Adenovirus Infections, Human'},\n",
       "  {'mesh_heading': 'Adenoviridae Infections'},\n",
       "  {'mesh_heading': 'Virus Diseases'},\n",
       "  {'mesh_heading': 'Smallpox'}],\n",
       " 'CHEMBL1643': [{'mesh_heading': 'Leukemia, Myeloid, Acute'},\n",
       "  {'mesh_heading': 'Hepatitis C, Chronic'},\n",
       "  {'mesh_heading': 'Hepatitis C'},\n",
       "  {'mesh_heading': 'Hepatitis B, Chronic'},\n",
       "  {'mesh_heading': 'Infections'},\n",
       "  {'mesh_heading': 'Neoplasms'},\n",
       "  {'mesh_heading': 'HIV Infections'},\n",
       "  {'mesh_heading': 'Liver Cirrhosis'},\n",
       "  {'mesh_heading': 'Hepatitis B, Chronic'},\n",
       "  {'mesh_heading': 'Hemorrhagic Fever with Renal Syndrome'},\n",
       "  {'mesh_heading': 'Hepatitis D'},\n",
       "  {'mesh_heading': 'Encephalitis, Japanese'},\n",
       "  {'mesh_heading': 'Respiratory Syncytial Virus Infections'},\n",
       "  {'mesh_heading': 'Thrombocytopenia'},\n",
       "  {'mesh_heading': 'Hepatitis'},\n",
       "  {'mesh_heading': 'Virus Diseases'},\n",
       "  {'mesh_heading': 'Fibrosis'},\n",
       "  {'mesh_heading': 'Influenza, Human'},\n",
       "  {'mesh_heading': 'Breast Neoplasms'},\n",
       "  {'mesh_heading': 'Severe Acute Respiratory Syndrome'},\n",
       "  {'mesh_heading': 'Depressive Disorder'},\n",
       "  {'mesh_heading': 'Severe Acute Respiratory Syndrome'},\n",
       "  {'mesh_heading': 'Diabetes Mellitus, Type 1'},\n",
       "  {'mesh_heading': 'Fibrosis'},\n",
       "  {'mesh_heading': 'Lassa Fever'}],\n",
       " 'CHEMBL1257073': [{'mesh_heading': 'Virus Diseases'},\n",
       "  {'mesh_heading': 'Smallpox'}],\n",
       " 'CHEMBL152': [{'mesh_heading': 'Virus Diseases'},\n",
       "  {'mesh_heading': 'Infections'},\n",
       "  {'mesh_heading': 'Kidney Diseases'},\n",
       "  {'mesh_heading': 'Sarcoma'},\n",
       "  {'mesh_heading': 'Uterine Cervical Dysplasia'},\n",
       "  {'mesh_heading': 'Cytomegalovirus Infections'},\n",
       "  {'mesh_heading': 'Cytomegalovirus Retinitis'},\n",
       "  {'mesh_heading': 'Anus Neoplasms'},\n",
       "  {'mesh_heading': 'Papilloma'},\n",
       "  {'mesh_heading': 'Uterine Cervical Neoplasms'},\n",
       "  {'mesh_heading': 'Herpes Simplex'},\n",
       "  {'mesh_heading': 'Primary Immunodeficiency Diseases'}]}"
      ]
     },
     "execution_count": 123,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pchem_dis"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 124,
   "id": "d117407b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1\n",
      "[{'activity_comment': None, 'activity_id': 1825368, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918571', 'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220150', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220150', 'pchembl_value': '6.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627667, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '500.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.5'}, {'activity_comment': None, 'activity_id': 1825429, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918575', 'assay_description': 'Antiviral activity against monkeypox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220150', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220150', 'pchembl_value': '6.82', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627667, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '150.0', 'target_chembl_id': 'CHEMBL613120', 'target_organism': 'Monkeypox virus', 'target_pref_name': 'Monkeypox virus', 'target_tax_id': '10244', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.15'}, {'activity_comment': None, 'activity_id': 1825453, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918576', 'assay_description': 'Antiviral activity against camelpox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220150', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220150', 'pchembl_value': '6.96', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627667, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '110.0', 'target_chembl_id': 'CHEMBL613332', 'target_organism': 'Camelpox virus', 'target_pref_name': 'Camelpox virus', 'target_tax_id': '28873', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.11'}, {'activity_comment': None, 'activity_id': 1825454, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918577', 'assay_description': 'Antiviral activity against variola virus BUT virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220150', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220150', 'pchembl_value': '6.66', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627667, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '220.0', 'target_chembl_id': 'CHEMBL613494', 'target_organism': 'Variola virus', 'target_pref_name': 'Variola virus', 'target_tax_id': '10255', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.22'}, {'activity_comment': None, 'activity_id': 1825455, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918578', 'assay_description': 'Antiviral activity against variola virus BSH virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220150', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220150', 'pchembl_value': '6.40', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627667, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '400.0', 'target_chembl_id': 'CHEMBL613494', 'target_organism': 'Variola virus', 'target_pref_name': 'Variola virus', 'target_tax_id': '10255', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.4'}]\n",
      "2\n",
      "[]\n",
      "3\n",
      "[]\n",
      "4\n",
      "[]\n",
      "5\n",
      "[]\n",
      "6\n",
      "[{'activity_comment': None, 'activity_id': 1825361, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918571', 'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL221054', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL221054', 'pchembl_value': '7.40', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627674, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '40.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.04'}, {'activity_comment': None, 'activity_id': 1825378, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918572', 'assay_description': 'Antiviral activity against cowpox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL221054', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL221054', 'pchembl_value': '6.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627674, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '600.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.6'}, {'activity_comment': None, 'activity_id': 1825395, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918573', 'assay_description': 'Antiviral activity against CDV-resistant cowpox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL221054', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL221054', 'pchembl_value': '7.16', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627674, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '70.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.07'}, {'activity_comment': None, 'activity_id': 1825465, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918575', 'assay_description': 'Antiviral activity against monkeypox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL221054', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL221054', 'pchembl_value': '8.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627674, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '10.0', 'target_chembl_id': 'CHEMBL613120', 'target_organism': 'Monkeypox virus', 'target_pref_name': 'Monkeypox virus', 'target_tax_id': '10244', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.01'}, {'activity_comment': None, 'activity_id': 1825467, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918576', 'assay_description': 'Antiviral activity against camelpox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL221054', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL221054', 'pchembl_value': '8.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627674, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '10.0', 'target_chembl_id': 'CHEMBL613332', 'target_organism': 'Camelpox virus', 'target_pref_name': 'Camelpox virus', 'target_tax_id': '28873', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.01'}]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "7\n",
      "[{'activity_comment': None, 'activity_id': 14986436, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL3387285', 'assay_description': 'Inhibition of rabbit erythrocyte SAHase using S-adenosyl-L-homocysteine as substrate assessed as L-homocysteine formation incubated for 5 mins prior to substrate addition measured after 1 hr', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000019', 'bao_label': 'assay format', 'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL3351456', 'document_journal': 'Bioorg. Med. Chem.', 'document_year': 2014, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL3357215', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL3357215', 'pchembl_value': '7.54', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 2258674, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '29.0', 'target_chembl_id': 'CHEMBL612545', 'target_organism': None, 'target_pref_name': 'Unchecked', 'target_tax_id': None, 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'nM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '29.0'}]\n",
      "8\n",
      "[]\n",
      "9\n",
      "[{'activity_comment': None, 'activity_id': 1690936, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL859211', 'assay_description': 'Antiviral activity against HCMV AD-169 replication', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '9.05', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '0.9', 'target_chembl_id': 'CHEMBL371', 'target_organism': 'Human herpesvirus 5', 'target_pref_name': 'Human herpesvirus 5', 'target_tax_id': '10359', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.0009'}, {'activity_comment': None, 'activity_id': 1690938, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL859223', 'assay_description': 'Antiviral activity against MCMV Smith replication', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '9.05', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '0.9', 'target_chembl_id': 'CHEMBL613495', 'target_organism': 'Murid herpesvirus 1', 'target_pref_name': 'Murine cytomegalovirus', 'target_tax_id': '10366', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.0009'}, {'activity_comment': None, 'activity_id': 1690940, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL860527', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen replication in HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '7.10', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '80.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.08'}, {'activity_comment': None, 'activity_id': 1690942, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL860529', 'assay_description': 'Antiviral activity against Cowpox virus Brighton replication in HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '7.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '60.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.06'}, {'activity_comment': None, 'activity_id': 2301700, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL997977', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction of viral replication after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137662', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '6.10', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783495, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '800.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.8'}]\n"
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     "text": [
      "10\n",
      "[{'activity_comment': None, 'activity_id': 18969519, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL4336406', 'assay_description': 'Antiviral activity against Ebolavirus Zaire infected in African green monkey Vero cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1nccc2c1ncn2C1=CC[C@@H](O)[C@H]1O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL4334462', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2019, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL4565849', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL4565849', 'pchembl_value': '6.37', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 3164411, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '430.0', 'target_chembl_id': 'CHEMBL4434621', 'target_organism': 'Ebolavirus', 'target_pref_name': 'Ebolavirus', 'target_tax_id': '186536', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.43'}, {'activity_comment': None, 'activity_id': 18969538, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL4336391', 'assay_description': 'Antiviral activity against Measles virus cc infected in African green monkey Vero76 cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1nccc2c1ncn2C1=CC[C@@H](O)[C@H]1O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL4334462', 'document_journal': 'Bioorg Med Chem Lett', 'document_year': 2019, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL4565849', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL4565849', 'pchembl_value': '6.14', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 3164411, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '730.0', 'target_chembl_id': 'CHEMBL613738', 'target_organism': 'Measles virus', 'target_pref_name': 'Measles virus', 'target_tax_id': '11234', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.73'}]\n",
      "11\n",
      "[]\n",
      "12\n",
      "[{'activity_comment': None, 'activity_id': 16449803, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL3757541', 'assay_description': 'Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL3751697', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2016, 'ligand_efficiency': {'bei': '32.39', 'le': '0.61', 'lle': '9.29', 'sei': '7.23'}, 'molecule_chembl_id': 'CHEMBL3753637', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL3753637', 'pchembl_value': '8.49', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 2744482, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '3.2', 'target_chembl_id': 'CHEMBL3751646', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Adenosylhomocysteinase 2', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'nM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '3.2'}]\n",
      "13\n",
      "[{'activity_comment': None, 'activity_id': 566848, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL674318', 'assay_description': 'Effective concentration required to inhibit Herpes simplex virus-1(HSV-1) / thymine kinase deficient (TK-)B2006 / VMW1837 induced cytopathicity by 50% in E6SM cell lines', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1134563', 'document_journal': 'J. Med. 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     "text": [
      "14\n",
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      "15\n",
      "[]\n",
      "16\n",
      "[{'activity_comment': None, 'activity_id': 1834951, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855401', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.05'}, {'activity_comment': None, 'activity_id': 1834953, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855403', 'assay_description': 'Antiviral activity against Vaccinia virus WR infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}, {'activity_comment': None, 'activity_id': 1834955, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855405', 'assay_description': 'Antiviral activity against Cowpox virus Brighton infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '6.32', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '480.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.48'}, {'activity_comment': None, 'activity_id': 2634592, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1004216', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction plaque formation after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137648', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783487, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.05'}, {'activity_comment': None, 'activity_id': 2634593, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1004217', 'assay_description': 'Antiviral activity against Vaccinia virus WR in HFF cells assessed as reduction plaque formation after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137648', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783487, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613168', 'target_organism': 'Vaccinia virus WR', 'target_pref_name': 'Vaccinia virus WR', 'target_tax_id': '10254', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}]\n",
      "17\n",
      "[{'activity_comment': None, 'activity_id': 302681, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL746888', 'assay_description': 'Inhibitory activity against replication of HCMV in NHDF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1129529', 'document_journal': 'J. Med. Chem.', 'document_year': 1996, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 37715, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '500.0', 'target_chembl_id': 'CHEMBL614200', 'target_organism': 'Homo sapiens', 'target_pref_name': 'NHDF', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.5'}, {'activity_comment': None, 'activity_id': 454686, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689980', 'assay_description': 'Effective concentration required to inhibit HCMV AD169 strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148438', 'document_journal': 'J. Med. 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     "text": [
      "18\n",
      "[{'activity_comment': None, 'activity_id': 6283281, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1803177', 'assay_description': 'Antiviral activity against Human cytomegalovirus Towne infected in HFF cells assessed as reduction in plaque formation after 10 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1799947', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2011, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL392630', 'molecule_pref_name': 'CYCLIC CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL392630', 'pchembl_value': '6.60', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 1442393, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '250.0', 'target_chembl_id': 'CHEMBL371', 'target_organism': 'Human herpesvirus 5', 'target_pref_name': 'Human herpesvirus 5', 'target_tax_id': '10359', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.25'}, {'activity_comment': None, 'activity_id': 7975015, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1931884', 'assay_description': 'Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 days by plaque reduction assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1926544', 'document_journal': 'J. Med. Chem.', 'document_year': 2011, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL392630', 'molecule_pref_name': 'CYCLIC CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL392630', 'pchembl_value': '6.60', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 1564439, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '250.0', 'target_chembl_id': 'CHEMBL371', 'target_organism': 'Human herpesvirus 5', 'target_pref_name': 'Human herpesvirus 5', 'target_tax_id': '10359', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.25'}]\n",
      "19\n",
      "[{'activity_comment': None, 'activity_id': 1179882, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL800629', 'assay_description': 'Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H](O)CO', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1127215', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 1993, 'ligand_efficiency': {'bei': '31.32', 'le': '0.60', 'lle': '7.79', 'sei': '5.95'}, 'molecule_chembl_id': 'CHEMBL494759', 'molecule_pref_name': '(S)-DHPA', 'parent_molecule_chembl_id': 'CHEMBL494759', 'pchembl_value': '6.55', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 312095, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '280.0', 'target_chembl_id': 'CHEMBL2664', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Adenosylhomocysteinase', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.28'}]\n",
      "20\n",
      "[]\n",
      "21\n",
      "[{'activity_comment': None, 'activity_id': 2305823, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL995355', 'assay_description': 'Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assessed as inhibition of virus-induced cytopathic effect after 6 days by Giemsa staining', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137668', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL112159', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL112159', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 784315, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613332', 'target_organism': 'Camelpox virus', 'target_pref_name': 'Camelpox virus', 'target_tax_id': '28873', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}, {'activity_comment': None, 'activity_id': 2305840, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL995354', 'assay_description': 'Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed as inhibition of virus-induced cytopathic effect after 6 days by Giemsa staining', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137668', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL112159', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL112159', 'pchembl_value': '6.70', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 784315, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '200.0', 'target_chembl_id': 'CHEMBL613332', 'target_organism': 'Camelpox virus', 'target_pref_name': 'Camelpox virus', 'target_tax_id': '28873', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.2'}, {'activity_comment': None, 'activity_id': 7973804, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1931881', 'assay_description': 'Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated for 3 days by plaque reduction assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1926544', 'document_journal': 'J. Med. Chem.', 'document_year': 2011, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL112159', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL112159', 'pchembl_value': '6.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 1564438, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '600.0', 'target_chembl_id': 'CHEMBL3879801', 'target_organism': None, 'target_pref_name': 'NON-PROTEIN TARGET', 'target_tax_id': None, 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.6'}, {'activity_comment': None, 'activity_id': 7973823, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1931882', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incubated for 3 days by plaque reduction assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1926544', 'document_journal': 'J. Med. Chem.', 'document_year': 2011, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL112159', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL112159', 'pchembl_value': '6.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 1564438, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '1000.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '1.0'}]\n"
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      "22\n",
      "[{'activity_comment': None, 'activity_id': 13355179, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL2400652', 'assay_description': 'Antiviral activity against Cowpox virus infected in african green monkey Vero 76 cells assessed as inhibition of virus-induced cytopathic effect after 3 days by microscopic analysis', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Nc1ncnc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL2396569', 'document_journal': 'Bioorg. Med. Chem.', 'document_year': 2013, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL360506', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL360506', 'pchembl_value': '6.31', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 1902769, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '490.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.49'}]\n",
      "23\n",
      "[{'activity_comment': None, 'activity_id': 14986435, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL3387285', 'assay_description': 'Inhibition of rabbit erythrocyte SAHase using S-adenosyl-L-homocysteine as substrate assessed as L-homocysteine formation incubated for 5 mins prior to substrate addition measured after 1 hr', 'assay_type': 'B', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000019', 'bao_label': 'assay format', 'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL3351456', 'document_journal': 'Bioorg. Med. Chem.', 'document_year': 2014, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL3357216', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL3357216', 'pchembl_value': '8.05', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 2258675, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '9.0', 'target_chembl_id': 'CHEMBL612545', 'target_organism': None, 'target_pref_name': 'Unchecked', 'target_tax_id': None, 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'nM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '9.0'}]\n",
      "24\n",
      "[]\n",
      "25\n",
      "[{'activity_comment': None, 'activity_id': 1825360, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918571', 'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3CCC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. 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      "26\n",
      "[{'activity_comment': None, 'activity_id': 1825362, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918571', 'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220610', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220610', 'pchembl_value': '7.70', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627673, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '20.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.02'}, {'activity_comment': None, 'activity_id': 1825396, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918573', 'assay_description': 'Antiviral activity against CDV-resistant cowpox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220610', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220610', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627673, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}, {'activity_comment': None, 'activity_id': 1825460, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918575', 'assay_description': 'Antiviral activity against monkeypox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220610', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220610', 'pchembl_value': '8.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627673, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '10.0', 'target_chembl_id': 'CHEMBL613120', 'target_organism': 'Monkeypox virus', 'target_pref_name': 'Monkeypox virus', 'target_tax_id': '10244', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.01'}, {'activity_comment': None, 'activity_id': 1825461, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918576', 'assay_description': 'Antiviral activity against camelpox virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220610', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220610', 'pchembl_value': '8.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627673, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '10.0', 'target_chembl_id': 'CHEMBL613332', 'target_organism': 'Camelpox virus', 'target_pref_name': 'Camelpox virus', 'target_tax_id': '28873', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.01'}, {'activity_comment': None, 'activity_id': 1825462, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL918577', 'assay_description': 'Antiviral activity against variola virus BUT virus by CPE assay', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142975', 'document_journal': 'J. Med. Chem.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL220610', 'molecule_pref_name': None, 'parent_molecule_chembl_id': 'CHEMBL220610', 'pchembl_value': '7.70', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 627673, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '20.0', 'target_chembl_id': 'CHEMBL613494', 'target_organism': 'Variola virus', 'target_pref_name': 'Variola virus', 'target_tax_id': '10255', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.02'}]\n",
      "27\n",
      "[{'activity_comment': None, 'activity_id': 302681, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL746888', 'assay_description': 'Inhibitory activity against replication of HCMV in NHDF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1129529', 'document_journal': 'J. Med. Chem.', 'document_year': 1996, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 37715, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '500.0', 'target_chembl_id': 'CHEMBL614200', 'target_organism': 'Homo sapiens', 'target_pref_name': 'NHDF', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'IC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.5'}, {'activity_comment': None, 'activity_id': 454686, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689980', 'assay_description': 'Effective concentration required to inhibit HCMV AD169 strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148438', 'document_journal': 'J. Med. Chem.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.22', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 91315, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '600.0', 'target_chembl_id': 'CHEMBL613888', 'target_organism': 'Homo sapiens', 'target_pref_name': 'HEL', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.6'}, {'activity_comment': None, 'activity_id': 454687, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL689981', 'assay_description': 'Effective concentration required to inhibit HCMV Davis strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1148438', 'document_journal': 'J. Med. 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Med. Chem. 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Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL152', 'molecule_pref_name': 'CIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL152', 'pchembl_value': '6.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 129000, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '500.0', 'target_chembl_id': 'CHEMBL613888', 'target_organism': 'Homo sapiens', 'target_pref_name': 'HEL', 'target_tax_id': '9606', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.5'}]\n",
      "28\n",
      "[{'activity_comment': None, 'activity_id': 1690936, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL859211', 'assay_description': 'Antiviral activity against HCMV AD-169 replication', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '9.05', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '0.9', 'target_chembl_id': 'CHEMBL371', 'target_organism': 'Human herpesvirus 5', 'target_pref_name': 'Human herpesvirus 5', 'target_tax_id': '10359', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.0009'}, {'activity_comment': None, 'activity_id': 1690938, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL859223', 'assay_description': 'Antiviral activity against MCMV Smith replication', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. 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Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '7.10', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 439012, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '80.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.08'}, {'activity_comment': None, 'activity_id': 1690942, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL860529', 'assay_description': 'Antiviral activity against Cowpox virus Brighton replication in HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1139008', 'document_journal': 'J. Med. 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Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL203321', 'molecule_pref_name': 'BRINCIDOFOVIR', 'parent_molecule_chembl_id': 'CHEMBL203321', 'pchembl_value': '6.10', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783495, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '800.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.8'}]\n",
      "29\n",
      "[{'activity_comment': None, 'activity_id': 1834951, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855401', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.05'}, {'activity_comment': None, 'activity_id': 1834953, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855403', 'assay_description': 'Antiviral activity against Vaccinia virus WR infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613493', 'target_organism': 'Vaccinia virus', 'target_pref_name': 'Vaccinia virus', 'target_tax_id': '10245', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}, {'activity_comment': None, 'activity_id': 1834955, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL855405', 'assay_description': 'Antiviral activity against Cowpox virus Brighton infected HFF cells', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1142200', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '6.32', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 625964, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '480.0', 'target_chembl_id': 'CHEMBL612672', 'target_organism': 'Cowpox virus', 'target_pref_name': 'Cowpox virus', 'target_tax_id': '10243', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.48'}, {'activity_comment': None, 'activity_id': 2634592, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1004216', 'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction plaque formation after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137648', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.30', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783487, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '50.0', 'target_chembl_id': 'CHEMBL613167', 'target_organism': 'Vaccinia virus Copenhagen', 'target_pref_name': 'Vaccinia virus Copenhagen', 'target_tax_id': '10249', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.05'}, {'activity_comment': None, 'activity_id': 2634593, 'activity_properties': [], 'assay_chembl_id': 'CHEMBL1004217', 'assay_description': 'Antiviral activity against Vaccinia virus WR in HFF cells assessed as reduction plaque formation after 3 days', 'assay_type': 'F', 'assay_variant_accession': None, 'assay_variant_mutation': None, 'bao_endpoint': 'BAO_0000188', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1137648', 'document_journal': 'Antimicrob. Agents Chemother.', 'document_year': 2007, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL1257073', 'molecule_pref_name': 'TECOVIRIMAT', 'parent_molecule_chembl_id': 'CHEMBL1257073', 'pchembl_value': '7.00', 'potential_duplicate': 0, 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 783487, 'relation': '=', 'src_id': 1, 'standard_flag': 1, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'EC50', 'standard_units': 'nM', 'standard_upper_value': None, 'standard_value': '100.0', 'target_chembl_id': 'CHEMBL613168', 'target_organism': 'Vaccinia virus WR', 'target_pref_name': 'Vaccinia virus WR', 'target_tax_id': '10254', 'text_value': None, 'toid': None, 'type': 'EC50', 'units': 'uM', 'uo_units': 'UO_0000065', 'upper_value': None, 'value': '0.1'}]\n",
      "30\n",
      "[]\n"
     ]
    }
   ],
   "source": [
    "pchem_act = RetAct(chemblid,0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 125,
   "id": "23e41d67",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['CHEMBL1293235',\n",
       " 'CHEMBL276',\n",
       " 'CHEMBL613495',\n",
       " 'CHEMBL2664',\n",
       " 'CHEMBL613493',\n",
       " 'CHEMBL613168',\n",
       " 'CHEMBL612558',\n",
       " 'CHEMBL613494',\n",
       " 'CHEMBL340',\n",
       " 'CHEMBL614200',\n",
       " 'CHEMBL612672',\n",
       " 'CHEMBL371',\n",
       " 'CHEMBL4434621',\n",
       " 'CHEMBL3879801',\n",
       " 'CHEMBL613167',\n",
       " 'CHEMBL3751646',\n",
       " 'CHEMBL613120',\n",
       " 'CHEMBL612545',\n",
       " 'CHEMBL613888',\n",
       " 'CHEMBL613332',\n",
       " 'CHEMBL613738',\n",
       " 'CHEMBL614149',\n",
       " 'CHEMBL4296170',\n",
       " 'CHEMBL3988586',\n",
       " 'CHEMBL1872',\n",
       " 'CHEMBL2363073',\n",
       " 'CHEMBL1822',\n",
       " 'CHEMBL5375']"
      ]
     },
     "execution_count": 125,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chemid2 = Ret_chembl_protein(pchem_act) + Ret_chembl_protein(pchem_mech)\n",
    "chemid2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 126,
   "id": "b682e2ae",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "old 10\n",
      "newLen 8\n",
      "2\n",
      "[{'xref_id': 'R-HSA-1221632', 'xref_name': 'Meiotic synapsis. [P02545-2]', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-2980766', 'xref_name': 'Nuclear Envelope Breakdown.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-2995383', 'xref_name': 'Initiation of Nuclear Envelope (NE) Reformation.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-352238', 'xref_name': 'Breakdown of the nuclear lamina. [P02545-1]', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-381038', 'xref_name': 'XBP1(S) activates chaperone genes.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-4419969', 'xref_name': 'Depolymerisation of the Nuclear Lamina.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-6802952', 'xref_name': 'Signaling by BRAF and RAF fusions.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-8862803', 'xref_name': \"Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models. [P02545-1]\", 'xref_src_db': 'Reactome'}, {'component_synonym': 'LMNA', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'xref_id': 'R-RNO-390648', 'xref_name': 'Muscarinic acetylcholine receptors.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-RNO-416476', 'xref_name': 'G alpha (q) signalling events.', 'xref_src_db': 'Reactome'}, {'component_synonym': 'Chrm1', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'xref_id': 'R-HSA-156581', 'xref_name': 'Methylation.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-1614635', 'xref_name': 'Sulfur amino acid metabolism.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-2408508', 'xref_name': 'Metabolism of ingested SeMet, Sec, MeSec into H2Se.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-5578997', 'xref_name': 'Defective AHCY causes HMAHCHD.', 'xref_src_db': 'Reactome'}, {'component_synonym': 'AHCY', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'xref_id': 'R-HSA-211981', 'xref_name': 'Xenobiotics.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-5423646', 'xref_name': 'Aflatoxin activation and detoxification.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-9027307', 'xref_name': 'Biosynthesis of maresin-like SPMs.', 'xref_src_db': 'Reactome'}, {'component_synonym': 'CYP3A4', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'xref_id': 'R-HSA-112043', 'xref_name': 'PLC beta mediated events.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-1489509', 'xref_name': 'DAG and IP3 signaling.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-2029485', 'xref_name': 'Role of phospholipids in phagocytosis.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-2871809', 'xref_name': 'FCERI mediated Ca+2 mobilization.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-422356', 'xref_name': 'Regulation of insulin secretion.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-5218921', 'xref_name': 'VEGFR2 mediated cell proliferation.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-5578775', 'xref_name': 'Ion homeostasis.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-5607763', 'xref_name': 'CLEC7A (Dectin-1) induces NFAT activation.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-9664323', 'xref_name': 'FCGR3A-mediated IL10 synthesis.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-983695', 'xref_name': 'Antigen activates B Cell Receptor (BCR) leading to generation of second messengers.', 'xref_src_db': 'Reactome'}, {'component_synonym': 'AHCYL1', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'component_synonym': 'POL', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'xref_id': 'R-HSA-6798695', 'xref_name': 'Neutrophil degranulation.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-73817', 'xref_name': 'Purine ribonucleoside monophosphate biosynthesis.', 'xref_src_db': 'Reactome'}, {'xref_id': 'R-HSA-9679191', 'xref_name': 'Potential therapeutics for SARS.', 'xref_src_db': 'Reactome'}, {'component_synonym': 'IMPDH1', 'syn_type': 'GENE_SYMBOL'}]\n",
      "[{'xref_id': 'R-HSA-9679191', 'xref_name': 'Potential therapeutics for SARS.', 'xref_src_db': 'Reactome'}, {'component_synonym': 'NS5B', 'syn_type': 'GENE_SYMBOL'}]\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "{'CHEMBL1293235': [{'xref_id': 'R-HSA-1221632',\n",
       "   'xref_name': 'Meiotic synapsis. [P02545-2]',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-2980766',\n",
       "   'xref_name': 'Nuclear Envelope Breakdown.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-2995383',\n",
       "   'xref_name': 'Initiation of Nuclear Envelope (NE) Reformation.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-352238',\n",
       "   'xref_name': 'Breakdown of the nuclear lamina. [P02545-1]',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-381038',\n",
       "   'xref_name': 'XBP1(S) activates chaperone genes.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-4419969',\n",
       "   'xref_name': 'Depolymerisation of the Nuclear Lamina.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-6802952',\n",
       "   'xref_name': 'Signaling by BRAF and RAF fusions.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-8862803',\n",
       "   'xref_name': \"Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models. [P02545-1]\",\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'LMNA', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL276': [{'xref_id': 'R-RNO-390648',\n",
       "   'xref_name': 'Muscarinic acetylcholine receptors.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-RNO-416476',\n",
       "   'xref_name': 'G alpha (q) signalling events.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'Chrm1', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL2664': [{'xref_id': 'R-HSA-156581',\n",
       "   'xref_name': 'Methylation.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-1614635',\n",
       "   'xref_name': 'Sulfur amino acid metabolism.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-2408508',\n",
       "   'xref_name': 'Metabolism of ingested SeMet, Sec, MeSec into H2Se.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-5578997',\n",
       "   'xref_name': 'Defective AHCY causes HMAHCHD.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'AHCY', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL340': [{'xref_id': 'R-HSA-211981',\n",
       "   'xref_name': 'Xenobiotics.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-5423646',\n",
       "   'xref_name': 'Aflatoxin activation and detoxification.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-9027307',\n",
       "   'xref_name': 'Biosynthesis of maresin-like SPMs.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'CYP3A4', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL3751646': [{'xref_id': 'R-HSA-112043',\n",
       "   'xref_name': 'PLC beta mediated events.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-1489509',\n",
       "   'xref_name': 'DAG and IP3 signaling.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-2029485',\n",
       "   'xref_name': 'Role of phospholipids in phagocytosis.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-2871809',\n",
       "   'xref_name': 'FCERI mediated Ca+2 mobilization.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-422356',\n",
       "   'xref_name': 'Regulation of insulin secretion.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-5218921',\n",
       "   'xref_name': 'VEGFR2 mediated cell proliferation.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-5578775',\n",
       "   'xref_name': 'Ion homeostasis.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-5607763',\n",
       "   'xref_name': 'CLEC7A (Dectin-1) induces NFAT activation.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-9664323',\n",
       "   'xref_name': 'FCGR3A-mediated IL10 synthesis.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-983695',\n",
       "   'xref_name': 'Antigen activates B Cell Receptor (BCR) leading to generation of second messengers.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'AHCYL1', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL3988586': [{'component_synonym': 'POL', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL1822': [{'xref_id': 'R-HSA-6798695',\n",
       "   'xref_name': 'Neutrophil degranulation.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-73817',\n",
       "   'xref_name': 'Purine ribonucleoside monophosphate biosynthesis.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'xref_id': 'R-HSA-9679191',\n",
       "   'xref_name': 'Potential therapeutics for SARS.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'IMPDH1', 'syn_type': 'GENE_SYMBOL'}],\n",
       " 'CHEMBL5375': [{'xref_id': 'R-HSA-9679191',\n",
       "   'xref_name': 'Potential therapeutics for SARS.',\n",
       "   'xref_src_db': 'Reactome'},\n",
       "  {'component_synonym': 'NS5B', 'syn_type': 'GENE_SYMBOL'}]}"
      ]
     },
     "execution_count": 126,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "chem2uni = chembl2uniprot(chemid2,0)\n",
    "chem2uni"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 128,
   "id": "9f8f7ac1",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CHEMBL220150': [{'activity_comment': None,\n",
       "   'activity_id': 1825368,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918571',\n",
       "   'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220150',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220150',\n",
       "   'pchembl_value': '6.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627667,\n",
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       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '500.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.5'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825429,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918575',\n",
       "   'assay_description': 'Antiviral activity against monkeypox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220150',\n",
       "   'molecule_pref_name': None,\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627667,\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '150.0',\n",
       "   'target_chembl_id': 'CHEMBL613120',\n",
       "   'target_organism': 'Monkeypox virus',\n",
       "   'target_pref_name': 'Monkeypox virus',\n",
       "   'target_tax_id': '10244',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.15'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825453,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918576',\n",
       "   'assay_description': 'Antiviral activity against camelpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
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       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220150',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627667,\n",
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       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '110.0',\n",
       "   'target_chembl_id': 'CHEMBL613332',\n",
       "   'target_organism': 'Camelpox virus',\n",
       "   'target_pref_name': 'Camelpox virus',\n",
       "   'target_tax_id': '28873',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.11'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825454,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918577',\n",
       "   'assay_description': 'Antiviral activity against variola virus BUT virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220150',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220150',\n",
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       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627667,\n",
       "   'relation': '=',\n",
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       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '220.0',\n",
       "   'target_chembl_id': 'CHEMBL613494',\n",
       "   'target_organism': 'Variola virus',\n",
       "   'target_pref_name': 'Variola virus',\n",
       "   'target_tax_id': '10255',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.22'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825455,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918578',\n",
       "   'assay_description': 'Antiviral activity against variola virus BSH virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccncc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
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       "   'molecule_chembl_id': 'CHEMBL220150',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220150',\n",
       "   'pchembl_value': '6.40',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627667,\n",
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       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '400.0',\n",
       "   'target_chembl_id': 'CHEMBL613494',\n",
       "   'target_organism': 'Variola virus',\n",
       "   'target_pref_name': 'Variola virus',\n",
       "   'target_tax_id': '10255',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.4'}],\n",
       " 'CHEMBL221054': [{'activity_comment': None,\n",
       "   'activity_id': 1825361,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918571',\n",
       "   'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL221054',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL221054',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627674,\n",
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       "   'src_id': 1,\n",
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       "   'standard_relation': '=',\n",
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       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '40.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.04'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825378,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918572',\n",
       "   'assay_description': 'Antiviral activity against cowpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL221054',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL221054',\n",
       "   'pchembl_value': '6.22',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627674,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
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       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '600.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
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       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.6'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825395,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918573',\n",
       "   'assay_description': 'Antiviral activity against CDV-resistant cowpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
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       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL221054',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL221054',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627674,\n",
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       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '70.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
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       "  {'activity_comment': None,\n",
       "   'activity_id': 1825465,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918575',\n",
       "   'assay_description': 'Antiviral activity against monkeypox virus by CPE assay',\n",
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       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
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       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL221054',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL221054',\n",
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       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627674,\n",
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       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '10.0',\n",
       "   'target_chembl_id': 'CHEMBL613120',\n",
       "   'target_organism': 'Monkeypox virus',\n",
       "   'target_pref_name': 'Monkeypox virus',\n",
       "   'target_tax_id': '10244',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.01'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825467,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918576',\n",
       "   'assay_description': 'Antiviral activity against camelpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL221054',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL221054',\n",
       "   'pchembl_value': '8.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627674,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '10.0',\n",
       "   'target_chembl_id': 'CHEMBL613332',\n",
       "   'target_organism': 'Camelpox virus',\n",
       "   'target_pref_name': 'Camelpox virus',\n",
       "   'target_tax_id': '28873',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.01'}],\n",
       " 'CHEMBL3357215': [{'activity_comment': None,\n",
       "   'activity_id': 14986436,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL3387285',\n",
       "   'assay_description': 'Inhibition of rabbit erythrocyte SAHase using S-adenosyl-L-homocysteine as substrate assessed as L-homocysteine formation incubated for 5 mins prior to substrate addition measured after 1 hr',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000019',\n",
       "   'bao_label': 'assay format',\n",
       "   'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL3351456',\n",
       "   'document_journal': 'Bioorg. Med. Chem.',\n",
       "   'document_year': 2014,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL3357215',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL3357215',\n",
       "   'pchembl_value': '7.54',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 2258674,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '29.0',\n",
       "   'target_chembl_id': 'CHEMBL612545',\n",
       "   'target_organism': None,\n",
       "   'target_pref_name': 'Unchecked',\n",
       "   'target_tax_id': None,\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'nM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '29.0'}],\n",
       " 'CHEMBL203321': [{'activity_comment': None,\n",
       "   'activity_id': 1690936,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL859211',\n",
       "   'assay_description': 'Antiviral activity against HCMV AD-169 replication',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
       "   'pchembl_value': '9.05',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 439012,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '0.9',\n",
       "   'target_chembl_id': 'CHEMBL371',\n",
       "   'target_organism': 'Human herpesvirus 5',\n",
       "   'target_pref_name': 'Human herpesvirus 5',\n",
       "   'target_tax_id': '10359',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.0009'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1690938,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL859223',\n",
       "   'assay_description': 'Antiviral activity against MCMV Smith replication',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
       "   'pchembl_value': '9.05',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 439012,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '0.9',\n",
       "   'target_chembl_id': 'CHEMBL613495',\n",
       "   'target_organism': 'Murid herpesvirus 1',\n",
       "   'target_pref_name': 'Murine cytomegalovirus',\n",
       "   'target_tax_id': '10366',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.0009'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1690940,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL860527',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen replication in HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
       "   'pchembl_value': '7.10',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 439012,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '80.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.08'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1690942,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL860529',\n",
       "   'assay_description': 'Antiviral activity against Cowpox virus Brighton replication in HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1139008',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2006,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
       "   'pchembl_value': '7.22',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 439012,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '60.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.06'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2301700,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL997977',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction of viral replication after 3 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137662',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL203321',\n",
       "   'molecule_pref_name': 'BRINCIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL203321',\n",
       "   'pchembl_value': '6.10',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 783495,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '800.0',\n",
       "   'target_chembl_id': 'CHEMBL613167',\n",
       "   'target_organism': 'Vaccinia virus Copenhagen',\n",
       "   'target_pref_name': 'Vaccinia virus Copenhagen',\n",
       "   'target_tax_id': '10249',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.8'}],\n",
       " 'CHEMBL4565849': [{'activity_comment': None,\n",
       "   'activity_id': 18969519,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL4336406',\n",
       "   'assay_description': 'Antiviral activity against Ebolavirus Zaire infected in African green monkey Vero cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1nccc2c1ncn2C1=CC[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL4334462',\n",
       "   'document_journal': 'Bioorg Med Chem Lett',\n",
       "   'document_year': 2019,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL4565849',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL4565849',\n",
       "   'pchembl_value': '6.37',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 3164411,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '430.0',\n",
       "   'target_chembl_id': 'CHEMBL4434621',\n",
       "   'target_organism': 'Ebolavirus',\n",
       "   'target_pref_name': 'Ebolavirus',\n",
       "   'target_tax_id': '186536',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.43'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 18969538,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL4336391',\n",
       "   'assay_description': 'Antiviral activity against Measles virus cc infected in African green monkey Vero76 cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1nccc2c1ncn2C1=CC[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL4334462',\n",
       "   'document_journal': 'Bioorg Med Chem Lett',\n",
       "   'document_year': 2019,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL4565849',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL4565849',\n",
       "   'pchembl_value': '6.14',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 3164411,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '730.0',\n",
       "   'target_chembl_id': 'CHEMBL613738',\n",
       "   'target_organism': 'Measles virus',\n",
       "   'target_pref_name': 'Measles virus',\n",
       "   'target_tax_id': '11234',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.73'}],\n",
       " 'CHEMBL3753637': [{'activity_comment': None,\n",
       "   'activity_id': 16449803,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL3757541',\n",
       "   'assay_description': 'Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000357',\n",
       "   'bao_label': 'single protein format',\n",
       "   'canonical_smiles': 'Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL3751697',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2016,\n",
       "   'ligand_efficiency': {'bei': '32.39',\n",
       "    'le': '0.61',\n",
       "    'lle': '9.29',\n",
       "    'sei': '7.23'},\n",
       "   'molecule_chembl_id': 'CHEMBL3753637',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL3753637',\n",
       "   'pchembl_value': '8.49',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 2744482,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '3.2',\n",
       "   'target_chembl_id': 'CHEMBL3751646',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'Adenosylhomocysteinase 2',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'nM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '3.2',\n",
       "   'Protein': 'AHCYL1'}],\n",
       " 'CHEMBL1643': [{'activity_comment': None,\n",
       "   'activity_id': 566848,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL674318',\n",
       "   'assay_description': 'Effective concentration required to inhibit Herpes simplex virus-1(HSV-1) / thymine kinase deficient (TK-)B2006 / VMW1837 induced cytopathicity by 50% in E6SM cell lines',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1134563',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2001,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1643',\n",
       "   'molecule_pref_name': 'RIBAVIRIN',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1643',\n",
       "   'pchembl_value': '8.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 170438,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '5.0',\n",
       "   'target_chembl_id': 'CHEMBL614149',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'E6SM',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.005'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1470210,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL833100',\n",
       "   'assay_description': 'Anti BVDV activity in MDBK (Madin-darby bovine kidney) cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000019',\n",
       "   'bao_label': 'assay format',\n",
       "   'canonical_smiles': 'NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1138786',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1643',\n",
       "   'molecule_pref_name': 'RIBAVIRIN',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1643',\n",
       "   'pchembl_value': '6.17',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 380225,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '670.0',\n",
       "   'target_chembl_id': 'CHEMBL612558',\n",
       "   'target_organism': None,\n",
       "   'target_pref_name': 'ADMET',\n",
       "   'target_tax_id': None,\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.67'},\n",
       "  {'activity_comment': 'Inconclusive',\n",
       "   'activity_id': 3647475,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1614544',\n",
       "   'assay_description': 'PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000186',\n",
       "   'bao_format': 'BAO_0000019',\n",
       "   'bao_label': 'assay format',\n",
       "   'canonical_smiles': 'NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1201862',\n",
       "   'document_journal': None,\n",
       "   'document_year': None,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1643',\n",
       "   'molecule_pref_name': 'RIBAVIRIN',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1643',\n",
       "   'pchembl_value': '8.40',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1251479,\n",
       "   'relation': '=',\n",
       "   'src_id': 7,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'Potency',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '4.0',\n",
       "   'target_chembl_id': 'CHEMBL1293235',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'Prelamin-A/C',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'Potency',\n",
       "   'units': 'um',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.004',\n",
       "   'Protein': 'LMNA'},\n",
       "  {'activity_comment': 'Inconclusive',\n",
       "   'activity_id': 4807344,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1613997',\n",
       "   'assay_description': 'PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) ',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000186',\n",
       "   'bao_format': 'BAO_0000019',\n",
       "   'bao_label': 'assay format',\n",
       "   'canonical_smiles': 'NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1201862',\n",
       "   'document_journal': None,\n",
       "   'document_year': None,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1643',\n",
       "   'molecule_pref_name': 'RIBAVIRIN',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1643',\n",
       "   'pchembl_value': '7.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1010794,\n",
       "   'relation': '=',\n",
       "   'src_id': 7,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'Potency',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '50.1',\n",
       "   'target_chembl_id': 'CHEMBL276',\n",
       "   'target_organism': 'Rattus norvegicus',\n",
       "   'target_pref_name': 'Muscarinic acetylcholine receptor M1',\n",
       "   'target_tax_id': '10116',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'Potency',\n",
       "   'units': 'um',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.0501',\n",
       "   'Protein': 'Chrm1'},\n",
       "  {'activity_comment': 'Inconclusive',\n",
       "   'activity_id': 4961408,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1614108',\n",
       "   'assay_description': 'PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]',\n",
       "   'assay_type': 'A',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000186',\n",
       "   'bao_format': 'BAO_0000357',\n",
       "   'bao_label': 'single protein format',\n",
       "   'canonical_smiles': 'NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1201862',\n",
       "   'document_journal': None,\n",
       "   'document_year': None,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1643',\n",
       "   'molecule_pref_name': 'RIBAVIRIN',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1643',\n",
       "   'pchembl_value': '6.10',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1010794,\n",
       "   'relation': '=',\n",
       "   'src_id': 7,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'Potency',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '794.3',\n",
       "   'target_chembl_id': 'CHEMBL340',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'Cytochrome P450 3A4',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'Potency',\n",
       "   'units': 'um',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.7943',\n",
       "   'Protein': 'CYP3A4'}],\n",
       " 'CHEMBL3290663': [{'activity_comment': None,\n",
       "   'activity_id': 14710465,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL3294635',\n",
       "   'assay_description': 'Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000357',\n",
       "   'bao_label': 'single protein format',\n",
       "   'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL3286270',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2014,\n",
       "   'ligand_efficiency': {'bei': '28.41',\n",
       "    'le': '0.55',\n",
       "    'lle': '8.44',\n",
       "    'sei': '6.49'},\n",
       "   'molecule_chembl_id': 'CHEMBL3290663',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL3290663',\n",
       "   'pchembl_value': '7.62',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 2118726,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '24.0',\n",
       "   'target_chembl_id': 'CHEMBL2664',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'Adenosylhomocysteinase',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'nM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '24.0',\n",
       "   'Protein': 'AHCY'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 14710487,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL3294636',\n",
       "   'assay_description': 'Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL3286270',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2014,\n",
       "   'ligand_efficiency': {'bei': '29.92',\n",
       "    'le': '0.58',\n",
       "    'lle': '8.85',\n",
       "    'sei': '6.84'},\n",
       "   'molecule_chembl_id': 'CHEMBL3290663',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL3290663',\n",
       "   'pchembl_value': '8.03',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 2118726,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '9.4',\n",
       "   'target_chembl_id': 'CHEMBL2664',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'Adenosylhomocysteinase',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'nM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '9.4',\n",
       "   'Protein': 'AHCY'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 14986434,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL3387285',\n",
       "   'assay_description': 'Inhibition of rabbit erythrocyte SAHase using S-adenosyl-L-homocysteine as substrate assessed as L-homocysteine formation incubated for 5 mins prior to substrate addition measured after 1 hr',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000019',\n",
       "   'bao_label': 'assay format',\n",
       "   'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL3351456',\n",
       "   'document_journal': 'Bioorg. Med. Chem.',\n",
       "   'document_year': 2014,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL3290663',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL3290663',\n",
       "   'pchembl_value': '8.24',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 2258676,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '5.8',\n",
       "   'target_chembl_id': 'CHEMBL612545',\n",
       "   'target_organism': None,\n",
       "   'target_pref_name': 'Unchecked',\n",
       "   'target_tax_id': None,\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'nM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '5.8'}],\n",
       " 'CHEMBL1257073': [{'activity_comment': None,\n",
       "   'activity_id': 1834951,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL855401',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142200',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'pchembl_value': '7.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 625964,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '50.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.05'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1834953,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL855403',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus WR infected HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142200',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'pchembl_value': '7.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 625964,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '100.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.1'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1834955,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL855405',\n",
       "   'assay_description': 'Antiviral activity against Cowpox virus Brighton infected HFF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142200',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'pchembl_value': '6.32',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 625964,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '480.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.48'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2634592,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1004216',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction plaque formation after 3 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137648',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'pchembl_value': '7.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 783487,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '50.0',\n",
       "   'target_chembl_id': 'CHEMBL613167',\n",
       "   'target_organism': 'Vaccinia virus Copenhagen',\n",
       "   'target_pref_name': 'Vaccinia virus Copenhagen',\n",
       "   'target_tax_id': '10249',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.05'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2634593,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1004217',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus WR in HFF cells assessed as reduction plaque formation after 3 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137648',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'molecule_pref_name': 'TECOVIRIMAT',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL1257073',\n",
       "   'pchembl_value': '7.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 783487,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '100.0',\n",
       "   'target_chembl_id': 'CHEMBL613168',\n",
       "   'target_organism': 'Vaccinia virus WR',\n",
       "   'target_pref_name': 'Vaccinia virus WR',\n",
       "   'target_tax_id': '10254',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.1'}],\n",
       " 'CHEMBL152': [{'activity_comment': None,\n",
       "   'activity_id': 302681,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL746888',\n",
       "   'assay_description': 'Inhibitory activity against replication of HCMV in NHDF cells',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1129529',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 1996,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 37715,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '500.0',\n",
       "   'target_chembl_id': 'CHEMBL614200',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'NHDF',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.5'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 454686,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689980',\n",
       "   'assay_description': 'Effective concentration required to inhibit HCMV AD169 strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1148438',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.22',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 91315,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '600.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.6'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 454687,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689981',\n",
       "   'assay_description': 'Effective concentration required to inhibit HCMV Davis strain-induced cytopathicity in human embryonic lung (HEL) fibroblast cell cultures at day 7 of postinfection',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1148438',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 91315,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '1000.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '1.0'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1009210,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689978',\n",
       "   'assay_description': 'Effective concentration against human cytomegalovirus AD-169 strain in HEL cell cultures',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137972',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.80',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 129000,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '160.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.16'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1009211,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL689979',\n",
       "   'assay_description': 'Effective concentration against human cytomegalovirus Davies strain in HEL cell cultures',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137972',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2004,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL152',\n",
       "   'molecule_pref_name': 'CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL152',\n",
       "   'pchembl_value': '6.30',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 129000,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '500.0',\n",
       "   'target_chembl_id': 'CHEMBL613888',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'HEL',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.5'}],\n",
       " 'CHEMBL392630': [{'activity_comment': None,\n",
       "   'activity_id': 6283281,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1803177',\n",
       "   'assay_description': 'Antiviral activity against Human cytomegalovirus Towne infected in HFF cells assessed as reduction in plaque formation after 10 days',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1799947',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 2011,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL392630',\n",
       "   'molecule_pref_name': 'CYCLIC CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL392630',\n",
       "   'pchembl_value': '6.60',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1442393,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '250.0',\n",
       "   'target_chembl_id': 'CHEMBL371',\n",
       "   'target_organism': 'Human herpesvirus 5',\n",
       "   'target_pref_name': 'Human herpesvirus 5',\n",
       "   'target_tax_id': '10359',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.25'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 7975015,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1931884',\n",
       "   'assay_description': 'Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 days by plaque reduction assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1926544',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2011,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL392630',\n",
       "   'molecule_pref_name': 'CYCLIC CIDOFOVIR',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL392630',\n",
       "   'pchembl_value': '6.60',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1564439,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '250.0',\n",
       "   'target_chembl_id': 'CHEMBL371',\n",
       "   'target_organism': 'Human herpesvirus 5',\n",
       "   'target_pref_name': 'Human herpesvirus 5',\n",
       "   'target_tax_id': '10359',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.25'}],\n",
       " 'CHEMBL494759': [{'activity_comment': None,\n",
       "   'activity_id': 1179882,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL800629',\n",
       "   'assay_description': 'Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000357',\n",
       "   'bao_label': 'single protein format',\n",
       "   'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H](O)CO',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1127215',\n",
       "   'document_journal': 'Bioorg. Med. Chem. Lett.',\n",
       "   'document_year': 1993,\n",
       "   'ligand_efficiency': {'bei': '31.32',\n",
       "    'le': '0.60',\n",
       "    'lle': '7.79',\n",
       "    'sei': '5.95'},\n",
       "   'molecule_chembl_id': 'CHEMBL494759',\n",
       "   'molecule_pref_name': '(S)-DHPA',\n",
       "   'parent_molecule_chembl_id': 'CHEMBL494759',\n",
       "   'pchembl_value': '6.55',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 312095,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '280.0',\n",
       "   'target_chembl_id': 'CHEMBL2664',\n",
       "   'target_organism': 'Homo sapiens',\n",
       "   'target_pref_name': 'Adenosylhomocysteinase',\n",
       "   'target_tax_id': '9606',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.28',\n",
       "   'Protein': 'AHCY'}],\n",
       " 'CHEMBL112159': [{'activity_comment': None,\n",
       "   'activity_id': 2305823,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL995355',\n",
       "   'assay_description': 'Antiviral activity against Camelpox virus CML14 infected in HEL299 cells assessed as inhibition of virus-induced cytopathic effect after 6 days by Giemsa staining',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137668',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL112159',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL112159',\n",
       "   'pchembl_value': '7.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 784315,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '100.0',\n",
       "   'target_chembl_id': 'CHEMBL613332',\n",
       "   'target_organism': 'Camelpox virus',\n",
       "   'target_pref_name': 'Camelpox virus',\n",
       "   'target_tax_id': '28873',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.1'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 2305840,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL995354',\n",
       "   'assay_description': 'Antiviral activity against Camelpox virus CML1 infected in HEL299 cells assessed as inhibition of virus-induced cytopathic effect after 6 days by Giemsa staining',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1137668',\n",
       "   'document_journal': 'Antimicrob. Agents Chemother.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL112159',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL112159',\n",
       "   'pchembl_value': '6.70',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 784315,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '200.0',\n",
       "   'target_chembl_id': 'CHEMBL613332',\n",
       "   'target_organism': 'Camelpox virus',\n",
       "   'target_pref_name': 'Camelpox virus',\n",
       "   'target_tax_id': '28873',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.2'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 7973804,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1931881',\n",
       "   'assay_description': 'Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated for 3 days by plaque reduction assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000219',\n",
       "   'bao_label': 'cell-based format',\n",
       "   'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1926544',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2011,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL112159',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL112159',\n",
       "   'pchembl_value': '6.22',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1564438,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '600.0',\n",
       "   'target_chembl_id': 'CHEMBL3879801',\n",
       "   'target_organism': None,\n",
       "   'target_pref_name': 'NON-PROTEIN TARGET',\n",
       "   'target_tax_id': None,\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.6'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 7973823,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL1931882',\n",
       "   'assay_description': 'Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incubated for 3 days by plaque reduction assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1ncnc2c1ncn2C[C@H]1COP(=O)(O)CO1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1926544',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2011,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL112159',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL112159',\n",
       "   'pchembl_value': '6.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1564438,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '1000.0',\n",
       "   'target_chembl_id': 'CHEMBL613167',\n",
       "   'target_organism': 'Vaccinia virus Copenhagen',\n",
       "   'target_pref_name': 'Vaccinia virus Copenhagen',\n",
       "   'target_tax_id': '10249',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '1.0'}],\n",
       " 'CHEMBL360506': [{'activity_comment': None,\n",
       "   'activity_id': 13355179,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL2400652',\n",
       "   'assay_description': 'Antiviral activity against Cowpox virus infected in african green monkey Vero 76 cells assessed as inhibition of virus-induced cytopathic effect after 3 days by microscopic analysis',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'Nc1ncnc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL2396569',\n",
       "   'document_journal': 'Bioorg. Med. Chem.',\n",
       "   'document_year': 2013,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL360506',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL360506',\n",
       "   'pchembl_value': '6.31',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 1902769,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '490.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.49'}],\n",
       " 'CHEMBL3357216': [{'activity_comment': None,\n",
       "   'activity_id': 14986435,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL3387285',\n",
       "   'assay_description': 'Inhibition of rabbit erythrocyte SAHase using S-adenosyl-L-homocysteine as substrate assessed as L-homocysteine formation incubated for 5 mins prior to substrate addition measured after 1 hr',\n",
       "   'assay_type': 'B',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000190',\n",
       "   'bao_format': 'BAO_0000019',\n",
       "   'bao_label': 'assay format',\n",
       "   'canonical_smiles': 'Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL3351456',\n",
       "   'document_journal': 'Bioorg. Med. Chem.',\n",
       "   'document_year': 2014,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL3357216',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL3357216',\n",
       "   'pchembl_value': '8.05',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 2258675,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'IC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '9.0',\n",
       "   'target_chembl_id': 'CHEMBL612545',\n",
       "   'target_organism': None,\n",
       "   'target_pref_name': 'Unchecked',\n",
       "   'target_tax_id': None,\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'IC50',\n",
       "   'units': 'nM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '9.0'}],\n",
       " 'CHEMBL375768': [{'activity_comment': None,\n",
       "   'activity_id': 1825360,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918571',\n",
       "   'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3CCC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL375768',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL375768',\n",
       "   'pchembl_value': '7.70',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627675,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '20.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.02'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825377,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918572',\n",
       "   'assay_description': 'Antiviral activity against cowpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3CCC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL375768',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL375768',\n",
       "   'pchembl_value': '6.52',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627675,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '300.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.3'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825394,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918573',\n",
       "   'assay_description': 'Antiviral activity against CDV-resistant cowpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3CCC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL375768',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL375768',\n",
       "   'pchembl_value': '7.70',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627675,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '20.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.02'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825464,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918575',\n",
       "   'assay_description': 'Antiviral activity against monkeypox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3CCC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL375768',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL375768',\n",
       "   'pchembl_value': '7.10',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627675,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '80.0',\n",
       "   'target_chembl_id': 'CHEMBL613120',\n",
       "   'target_organism': 'Monkeypox virus',\n",
       "   'target_pref_name': 'Monkeypox virus',\n",
       "   'target_tax_id': '10244',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.08'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825466,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918576',\n",
       "   'assay_description': 'Antiviral activity against camelpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3CCC(C4CC43)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL375768',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL375768',\n",
       "   'pchembl_value': '7.52',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627675,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '30.0',\n",
       "   'target_chembl_id': 'CHEMBL613332',\n",
       "   'target_organism': 'Camelpox virus',\n",
       "   'target_pref_name': 'Camelpox virus',\n",
       "   'target_tax_id': '28873',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.03'}],\n",
       " 'CHEMBL220610': [{'activity_comment': None,\n",
       "   'activity_id': 1825362,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918571',\n",
       "   'assay_description': 'Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220610',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220610',\n",
       "   'pchembl_value': '7.70',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627673,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '20.0',\n",
       "   'target_chembl_id': 'CHEMBL613493',\n",
       "   'target_organism': 'Vaccinia virus',\n",
       "   'target_pref_name': 'Vaccinia virus',\n",
       "   'target_tax_id': '10245',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.02'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825396,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918573',\n",
       "   'assay_description': 'Antiviral activity against CDV-resistant cowpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220610',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220610',\n",
       "   'pchembl_value': '7.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627673,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '100.0',\n",
       "   'target_chembl_id': 'CHEMBL612672',\n",
       "   'target_organism': 'Cowpox virus',\n",
       "   'target_pref_name': 'Cowpox virus',\n",
       "   'target_tax_id': '10243',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.1'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825460,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918575',\n",
       "   'assay_description': 'Antiviral activity against monkeypox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220610',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220610',\n",
       "   'pchembl_value': '8.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627673,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '10.0',\n",
       "   'target_chembl_id': 'CHEMBL613120',\n",
       "   'target_organism': 'Monkeypox virus',\n",
       "   'target_pref_name': 'Monkeypox virus',\n",
       "   'target_tax_id': '10244',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.01'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825461,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918576',\n",
       "   'assay_description': 'Antiviral activity against camelpox virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220610',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220610',\n",
       "   'pchembl_value': '8.00',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627673,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '10.0',\n",
       "   'target_chembl_id': 'CHEMBL613332',\n",
       "   'target_organism': 'Camelpox virus',\n",
       "   'target_pref_name': 'Camelpox virus',\n",
       "   'target_tax_id': '28873',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.01'},\n",
       "  {'activity_comment': None,\n",
       "   'activity_id': 1825462,\n",
       "   'activity_properties': [],\n",
       "   'assay_chembl_id': 'CHEMBL918577',\n",
       "   'assay_description': 'Antiviral activity against variola virus BUT virus by CPE assay',\n",
       "   'assay_type': 'F',\n",
       "   'assay_variant_accession': None,\n",
       "   'assay_variant_mutation': None,\n",
       "   'bao_endpoint': 'BAO_0000188',\n",
       "   'bao_format': 'BAO_0000218',\n",
       "   'bao_label': 'organism-based format',\n",
       "   'canonical_smiles': 'O=C(NN1C(=O)[C@H]2C3C=CC(C4CC43)[C@H]2C1=O)c1ccc(Br)cc1',\n",
       "   'data_validity_comment': None,\n",
       "   'data_validity_description': None,\n",
       "   'document_chembl_id': 'CHEMBL1142975',\n",
       "   'document_journal': 'J. Med. Chem.',\n",
       "   'document_year': 2007,\n",
       "   'ligand_efficiency': None,\n",
       "   'molecule_chembl_id': 'CHEMBL220610',\n",
       "   'molecule_pref_name': None,\n",
       "   'parent_molecule_chembl_id': 'CHEMBL220610',\n",
       "   'pchembl_value': '7.70',\n",
       "   'potential_duplicate': 0,\n",
       "   'qudt_units': 'http://www.openphacts.org/units/Nanomolar',\n",
       "   'record_id': 627673,\n",
       "   'relation': '=',\n",
       "   'src_id': 1,\n",
       "   'standard_flag': 1,\n",
       "   'standard_relation': '=',\n",
       "   'standard_text_value': None,\n",
       "   'standard_type': 'EC50',\n",
       "   'standard_units': 'nM',\n",
       "   'standard_upper_value': None,\n",
       "   'standard_value': '20.0',\n",
       "   'target_chembl_id': 'CHEMBL613494',\n",
       "   'target_organism': 'Variola virus',\n",
       "   'target_pref_name': 'Variola virus',\n",
       "   'target_tax_id': '10255',\n",
       "   'text_value': None,\n",
       "   'toid': None,\n",
       "   'type': 'EC50',\n",
       "   'units': 'uM',\n",
       "   'uo_units': 'UO_0000065',\n",
       "   'upper_value': None,\n",
       "   'value': '0.02'}]}"
      ]
     },
     "execution_count": 128,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pchem_act_new= chembl2gene2path(chem2uni,pchem_act)\n",
    "pchem_act_new"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 133,
   "id": "0205416e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/javascript": [
       "function init_d3_force(d3, graph, chart, width, height, function_colors) {\n",
       "    var focus_node = null;\n",
       "    var highlight_node = null;\n",
       "\n",
       "    // Highlight color variables\n",
       "\n",
       "    // Highlight color of the node boundering\n",
       "    const highlight_node_boundering = \"#4EB2D4\";\n",
       "\n",
       "    // Highlight color of the edge\n",
       "    const highlighted_link_color = \"#4EB2D4\";\n",
       "\n",
       "    // Text highlight color\n",
       "    const highlight_text = \"#4EB2D4\";\n",
       "\n",
       "    // Size when zooming scale\n",
       "    var size = d3.scalePow().exponent(1)\n",
       "        .domain([1, 100])\n",
       "        .range([8, 24]);\n",
       "\n",
       "    // Simulation parameters\n",
       "    const linkDistance = 100;\n",
       "    const fCharge = -1000;\n",
       "    const linkStrength = 0.7;\n",
       "    const collideStrength = 1;\n",
       "\n",
       "    // Simulation defined with variables\n",
       "    var simulation = d3.forceSimulation()\n",
       "        .force(\"link\", d3.forceLink()\n",
       "            .distance(linkDistance)\n",
       "            .strength(linkStrength)\n",
       "        )\n",
       "        .force(\"collide\", d3.forceCollide()\n",
       "            .radius(function (d) {\n",
       "                return d.r + 10\n",
       "            })\n",
       "            .strength(collideStrength)\n",
       "        )\n",
       "        .force(\"charge\", d3.forceManyBody()\n",
       "            .strength(fCharge)\n",
       "        )\n",
       "        .force(\"center\", d3.forceCenter(width / 2, height / 2))\n",
       "        .force(\"y\", d3.forceY(0))\n",
       "        .force(\"x\", d3.forceX(0));\n",
       "\n",
       "    // Pin down functionality\n",
       "    var node_drag = d3.drag()\n",
       "        .on(\"start\", dragstarted)\n",
       "        .on(\"drag\", dragged)\n",
       "        .on(\"end\", dragended);\n",
       "\n",
       "    function dragstarted(d) {\n",
       "        if (!d3.event.active) simulation.alphaTarget(0.3).restart();\n",
       "        d.fx = d.x;\n",
       "        d.fy = d.y;\n",
       "    }\n",
       "\n",
       "    function dragged(d) {\n",
       "        d.fx = d3.event.x;\n",
       "        d.fy = d3.event.y;\n",
       "    }\n",
       "\n",
       "    function dragended(d) {\n",
       "        if (!d3.event.active) simulation.alphaTarget(0);\n",
       "    }\n",
       "\n",
       "    function releasenode(d) {\n",
       "        d.fx = null;\n",
       "        d.fy = null;\n",
       "    }\n",
       "\n",
       "    //END Pin down functionality\n",
       "\n",
       "\n",
       "    /**\n",
       "     * Gets the best name for a node object\n",
       "     * @param {object} d object\n",
       "     * @returns {str} canonical name of the node\n",
       "     */\n",
       "    function getCanonicalName(d) {\n",
       "        if (d.concept && d.concept.name && !(d.variants || d.reactants || d.products || d.members)) {\n",
       "            return d.concept.name\n",
       "        } else if (d.bel) {\n",
       "            return d.bel\n",
       "        } else {\n",
       "            console.log('Undefined node: ' + d);\n",
       "            return 'UNDEFINED'\n",
       "        }\n",
       "    }\n",
       "\n",
       "    const color_circunferencia = \"black\";\n",
       "    const default_link_color = \"#AAAAAA\";\n",
       "    const nominal_base_node_size = 8;\n",
       "\n",
       "    // Normal and highlighted stroke of the links (double the width of the link when highlighted)\n",
       "    const nominal_stroke = 1.5;\n",
       "\n",
       "    // Zoom variables\n",
       "    const min_zoom = 0.1;\n",
       "    const max_zoom = 10;\n",
       "\n",
       "    var svg = d3.select(chart).append(\"svg\")\n",
       "        .attr(\"width\", width)\n",
       "        .attr(\"height\", height);\n",
       "\n",
       "    // // Create definition for arrowhead.\n",
       "    svg.append(\"defs\").append(\"marker\")\n",
       "        .attr(\"id\", \"arrowhead\")\n",
       "        .attr(\"viewBox\", \"0 -5 10 10\")\n",
       "        .attr(\"refX\", 20)\n",
       "        .attr(\"refY\", 0)\n",
       "        .attr(\"markerUnits\", \"strokeWidth\")\n",
       "        .attr(\"markerWidth\", 6)\n",
       "        .attr(\"markerHeight\", 6)\n",
       "        .attr(\"orient\", \"auto\")\n",
       "        .append(\"path\")\n",
       "        .attr(\"d\", \"M0,-5L10,0L0,5\");\n",
       "\n",
       "    // // Create definition for stub.\n",
       "    svg.append(\"defs\").append(\"marker\")\n",
       "        .attr(\"id\", \"stub\")\n",
       "        .attr(\"viewBox\", \"-1 -5 2 10\")\n",
       "        .attr(\"refX\", 15)\n",
       "        .attr(\"refY\", 0)\n",
       "        .attr(\"markerUnits\", \"strokeWidth\")\n",
       "        .attr(\"markerWidth\", 6)\n",
       "        .attr(\"markerHeight\", 6)\n",
       "        .attr(\"orient\", \"auto\")\n",
       "        .append(\"path\")\n",
       "        .attr(\"d\", \"M 0,0 m -1,-5 L 1,-5 L 1,5 L -1,5 Z\");\n",
       "\n",
       "    // Background\n",
       "    svg.append(\"rect\")\n",
       "        .attr(\"width\", \"100%\")\n",
       "        .attr(\"height\", \"100%\")\n",
       "        .attr(\"fill\", \"#ffffff\")\n",
       "        .style(\"pointer-events\", \"all\")\n",
       "        // Zoom + panning functionality\n",
       "        .call(d3.zoom()\n",
       "            .scaleExtent([min_zoom, max_zoom])\n",
       "            .on(\"zoom\", zoomed))\n",
       "        .on(\"dblclick.zoom\", null);\n",
       "\n",
       "\n",
       "    function zoomed() {\n",
       "        g.attr(\"transform\", d3.event.transform);\n",
       "    }\n",
       "\n",
       "    // g = svg object where the graph will be appended\n",
       "    var g = svg.append(\"g\");\n",
       "\n",
       "    var linkedByIndex = {};\n",
       "    graph.links.forEach(function (d) {\n",
       "        linkedByIndex[d.source + \",\" + d.target] = true;\n",
       "    });\n",
       "\n",
       "    function isConnected(a, b) {\n",
       "        return linkedByIndex[a.index + \",\" + b.index] || linkedByIndex[b.index + \",\" + a.index] || a.index == b.index;\n",
       "    }\n",
       "\n",
       "    function ticked() {\n",
       "        link.attr(\"x1\", function (d) {\n",
       "            return d.source.x;\n",
       "        })\n",
       "            .attr(\"y1\", function (d) {\n",
       "                return d.source.y;\n",
       "            })\n",
       "            .attr(\"x2\", function (d) {\n",
       "                return d.target.x;\n",
       "            })\n",
       "            .attr(\"y2\", function (d) {\n",
       "                return d.target.y;\n",
       "            });\n",
       "\n",
       "        node\n",
       "            .attr(\"transform\", function (d) {\n",
       "                return \"translate(\" + d.x + \", \" + d.y + \")\";\n",
       "            });\n",
       "    }\n",
       "\n",
       "\n",
       "    simulation\n",
       "        .nodes(graph.nodes)\n",
       "        .on(\"tick\", ticked);\n",
       "\n",
       "    simulation.force(\"link\")\n",
       "        .links(graph.links);\n",
       "\n",
       "    // Definition of links nodes text...\n",
       "\n",
       "    var link = g.selectAll(\".link\")\n",
       "        .data(graph.links)\n",
       "        .enter().append(\"line\")\n",
       "        .style(\"stroke-width\", nominal_stroke)\n",
       "        .style(\"stroke\", default_link_color)\n",
       "        .style(\"stroke-dasharray\", function (d) {\n",
       "            if (['decreases', 'directlyDecreases', 'increases', 'directlyIncreases', 'negativeCorrelation',\n",
       "                'positiveCorrelation'].indexOf(d.relation) >= 0) {\n",
       "                return \"none\"\n",
       "            } else {\n",
       "                return \"4, 4\"\n",
       "            }\n",
       "        })\n",
       "        .attr(\"marker-start\", function (d) {\n",
       "            if ('positiveCorrelation' == d.relation) {\n",
       "                return \"url(#arrowhead)\"\n",
       "            }\n",
       "            else if ('negativeCorrelation' == d.relation) {\n",
       "                return \"url(#stub)\"\n",
       "            }\n",
       "            else {\n",
       "                return \"\"\n",
       "            }\n",
       "        })\n",
       "        .attr(\"marker-end\", function (d) {\n",
       "            if (['increases', 'directlyIncreases', 'positiveCorrelation', 'isA', 'partOf'].indexOf(d.relation) >= 0) {\n",
       "                return \"url(#arrowhead)\"\n",
       "            } else if (['decreases', 'directlyDecreases', 'negativeCorrelation'].indexOf(d.relation) >= 0) {\n",
       "                return \"url(#stub)\"\n",
       "            } else {\n",
       "                return \"\"\n",
       "            }\n",
       "        });\n",
       "\n",
       "    var node = g.selectAll(\".nodes\")\n",
       "        .data(graph.nodes)\n",
       "        .enter().append(\"g\")\n",
       "        .attr(\"class\", \"node\")\n",
       "        // Next two lines -> Pin down functionality\n",
       "        .on('dblclick', releasenode)\n",
       "        .call(node_drag);\n",
       "\n",
       "    var circle = node.append(\"path\")\n",
       "        .attr(\"d\", d3.symbol()\n",
       "            .size(function (d) {\n",
       "                return Math.PI * Math.pow(size(d.size) || nominal_base_node_size, 2);\n",
       "            })\n",
       "        )\n",
       "        .attr(\"class\", function (d) {\n",
       "            return d.function\n",
       "        })\n",
       "        .style('fill', function (d) {\n",
       "            return function_colors[d.function]\n",
       "        })\n",
       "        .style(\"stroke-width\", nominal_stroke)\n",
       "        .style(\"stroke\", color_circunferencia);\n",
       "\n",
       "    var text = node.append(\"text\")\n",
       "        .attr(\"class\", \"node-name\")\n",
       "        // .attr(\"id\", nodehashes[d])\n",
       "        .attr(\"fill\", \"black\")\n",
       "        .attr(\"dx\", 12)\n",
       "        .attr(\"dy\", \".35em\")\n",
       "        .text(function (d) {\n",
       "            return getCanonicalName(d)\n",
       "        });\n",
       "\n",
       "    // Highlight on mouseenter and back to normal on mouseout\n",
       "    node.on(\"mouseenter\", function (d) {\n",
       "        set_highlight(d);\n",
       "    })\n",
       "        .on(\"mousedown\", function () {\n",
       "            d3.event.stopPropagation();\n",
       "        }).on(\"mouseout\", function () {\n",
       "        exit_highlight();\n",
       "    });\n",
       "\n",
       "    function exit_highlight() {\n",
       "        highlight_node = null;\n",
       "        if (focus_node === null) {\n",
       "            if (highlight_node_boundering != color_circunferencia) {\n",
       "                circle.style(\"stroke\", color_circunferencia);\n",
       "                text.style(\"fill\", \"black\");\n",
       "                link.style(\"stroke\", default_link_color);\n",
       "            }\n",
       "        }\n",
       "    }\n",
       "\n",
       "    function set_highlight(d) {\n",
       "        if (focus_node !== null) d = focus_node;\n",
       "        highlight_node = d;\n",
       "\n",
       "        if (highlight_node_boundering != color_circunferencia) {\n",
       "            circle.style(\"stroke\", function (o) {\n",
       "                return isConnected(d, o) ? highlight_node_boundering : color_circunferencia;\n",
       "            });\n",
       "            text.style(\"fill\", function (o) {\n",
       "                return isConnected(d, o) ? highlight_text : \"black\";\n",
       "            });\n",
       "            link.style(\"stroke\", function (o) {\n",
       "                return o.source.index == d.index || o.target.index == d.index ? highlighted_link_color : default_link_color;\n",
       "            });\n",
       "        }\n",
       "    }\n",
       "\n",
       "\n",
       "    // Freeze the graph when space is pressed\n",
       "    function freezeGraph() {\n",
       "        // Space button Triggers STOP\n",
       "        if (d3.event.keyCode == 32) {\n",
       "            simulation.stop();\n",
       "        }\n",
       "    }\n",
       "\n",
       "    // Call freezeGraph when a key is pressed, freezeGraph checks whether this key is \"Space\" that triggers the freeze\n",
       "    d3.select(window).on(\"keydown\", freezeGraph);\n",
       "}\n",
       "\n",
       "require.config({\n",
       "    paths: {\n",
       "        d3: '//cdnjs.cloudflare.com/ajax/libs/d3/4.5.0/d3.min'\n",
       "    }\n",
       "});\n",
       "\n",
       "var elementInnerHTML = \"<div id='fqpekysmxtvhbaqg'></div>\";\n",
       "\n",
       "element.append(elementInnerHTML);\n",
       "\n",
       "require(['d3'], function (d3) {\n",
       "    return init_d3_force(d3, {\"directed\": true, \"multigraph\": true, \"graph\": {\"pybel_version\": \"0.15.5\", \"document_metadata\": {\"name\": \"mpox_chem\"}, \"namespace_url\": {}, \"namespace_pattern\": {}, \"annotation_url\": {}, \"annotation_pattern\": {}, \"annotation_list\": {}, \"annotation_curie\": [], \"annotation_miriam\": []}, \"nodes\": [{\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1004216\"}, \"id\": \"3e225887af684e33948863b890c92002\", \"bel\": \"a(ChEMBLAssay:CHEMBL1004216)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1004217\"}, \"id\": \"6fa960db14060a726856496c61aeab99\", \"bel\": \"a(ChEMBLAssay:CHEMBL1004217)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1613997\"}, \"id\": \"af51b3be20f66ec45fe7d722b7b863a1\", \"bel\": \"a(ChEMBLAssay:CHEMBL1613997)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1614108\"}, \"id\": \"2917d02c60a3df5152361fc0518bc1e0\", \"bel\": \"a(ChEMBLAssay:CHEMBL1614108)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1614544\"}, \"id\": \"7664092846afffbd0bd0a2dbf3b73499\", \"bel\": \"a(ChEMBLAssay:CHEMBL1614544)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1803177\"}, \"id\": \"378a0f7805f8c20f1f944f14d1393879\", \"bel\": \"a(ChEMBLAssay:CHEMBL1803177)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1931881\"}, \"id\": \"a007a79ccde6f171e849ef34bd92f833\", \"bel\": \"a(ChEMBLAssay:CHEMBL1931881)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1931882\"}, \"id\": \"7d8d9249f1d34b672204e0e2585b8e1f\", \"bel\": \"a(ChEMBLAssay:CHEMBL1931882)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL1931884\"}, \"id\": \"d8b97343295ee1f2ce1f21d504cef0ac\", \"bel\": \"a(ChEMBLAssay:CHEMBL1931884)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL2400652\"}, \"id\": \"70ee49f8f5714b592447d7ec1e4283c5\", \"bel\": \"a(ChEMBLAssay:CHEMBL2400652)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL3294635\"}, \"id\": \"a48843ecfb1e324285aa51d0e0891d19\", \"bel\": \"a(ChEMBLAssay:CHEMBL3294635)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL3294636\"}, \"id\": \"e659a353b0b776f7908439bcc4741a2b\", \"bel\": \"a(ChEMBLAssay:CHEMBL3294636)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL3387285\"}, \"id\": \"e2e81fb23d93260353fc5c7799f3928f\", \"bel\": \"a(ChEMBLAssay:CHEMBL3387285)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL3757541\"}, \"id\": \"9cfd69a2342365f22592a7e2701f5469\", \"bel\": \"a(ChEMBLAssay:CHEMBL3757541)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL4336391\"}, \"id\": \"c00ac0ccd8c8c554cb00fedec2c025fe\", \"bel\": \"a(ChEMBLAssay:CHEMBL4336391)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL4336406\"}, \"id\": \"099f971d110b1d13623c8cc47b3c0c41\", \"bel\": \"a(ChEMBLAssay:CHEMBL4336406)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL674318\"}, \"id\": \"141aafe2c4f7e4db272d58bdbfebd0ec\", \"bel\": \"a(ChEMBLAssay:CHEMBL674318)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689978\"}, \"id\": \"8c3558a2d4481b4f125b7aa0ad8dd2a8\", \"bel\": \"a(ChEMBLAssay:CHEMBL689978)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689979\"}, \"id\": \"3978cfe04cd2bd20528d888fc4aa473d\", \"bel\": \"a(ChEMBLAssay:CHEMBL689979)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689980\"}, \"id\": \"3d871436f467468c18f74e8d0314b041\", \"bel\": \"a(ChEMBLAssay:CHEMBL689980)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL689981\"}, \"id\": \"0d9e457e660b96e281d4b75a873f2b28\", \"bel\": \"a(ChEMBLAssay:CHEMBL689981)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL746888\"}, \"id\": \"475655b8f0dbbcfdb5e7a4826196ba8b\", \"bel\": \"a(ChEMBLAssay:CHEMBL746888)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL800629\"}, \"id\": \"245929d0cd5f75c5a95ccfe8ad68b951\", \"bel\": \"a(ChEMBLAssay:CHEMBL800629)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL833100\"}, \"id\": \"5c79c5f81f0306926f470a84addf7323\", \"bel\": \"a(ChEMBLAssay:CHEMBL833100)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL855401\"}, \"id\": \"428ca20ee01a838643631a73dba23092\", \"bel\": \"a(ChEMBLAssay:CHEMBL855401)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL855403\"}, \"id\": \"989b7b6ca278f3cf3f97d0308f416191\", \"bel\": \"a(ChEMBLAssay:CHEMBL855403)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL855405\"}, \"id\": \"fa429e56cef6bd3b13d2321edb6c0ee6\", \"bel\": \"a(ChEMBLAssay:CHEMBL855405)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL859211\"}, \"id\": \"effdc6eafd8a92d1f2db43801a0412fe\", \"bel\": \"a(ChEMBLAssay:CHEMBL859211)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL859223\"}, \"id\": \"574acb25f10c1cb2304549e0e787d5ae\", \"bel\": \"a(ChEMBLAssay:CHEMBL859223)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL860527\"}, \"id\": \"7d41966f01bf0935b39bda02cfa5e4b0\", \"bel\": \"a(ChEMBLAssay:CHEMBL860527)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL860529\"}, \"id\": \"086f7e253ad9f5ffa51a2d2fe7a5183e\", \"bel\": \"a(ChEMBLAssay:CHEMBL860529)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918571\"}, \"id\": \"6f5aa40e6467f1442aff07b10426fce6\", \"bel\": \"a(ChEMBLAssay:CHEMBL918571)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918572\"}, \"id\": \"30d331ac011f73b28dd6cfa7fe88732e\", \"bel\": \"a(ChEMBLAssay:CHEMBL918572)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918573\"}, \"id\": \"d3e6e4bc6da7f0c8a18216ac3e20fdb6\", \"bel\": \"a(ChEMBLAssay:CHEMBL918573)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918575\"}, \"id\": \"f5e88653114c7cb39144f63e553eedd5\", \"bel\": \"a(ChEMBLAssay:CHEMBL918575)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918576\"}, \"id\": \"563973018aa2ee816444f79ca5e27dfc\", \"bel\": \"a(ChEMBLAssay:CHEMBL918576)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918577\"}, \"id\": \"918d96e9517985ca9ac6845ca9fc5130\", \"bel\": \"a(ChEMBLAssay:CHEMBL918577)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL918578\"}, \"id\": \"1e104c3dad019e952fe2c5941e9fdd24\", \"bel\": \"a(ChEMBLAssay:CHEMBL918578)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL995354\"}, \"id\": \"6e3fe29fa0f8b9ff30e40ed795b3857d\", \"bel\": \"a(ChEMBLAssay:CHEMBL995354)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL995355\"}, \"id\": \"2b2f429bd30e135285bc99b85aa5814b\", \"bel\": \"a(ChEMBLAssay:CHEMBL995355)\"}, {\"function\": \"Abundance\", \"concept\": {\"namespace\": \"ChEMBLAssay\", \"name\": \"CHEMBL997977\"}, \"id\": \"ee4dfc571d3ab6d69a0d921d8ddb463d\", \"bel\": \"a(ChEMBLAssay:CHEMBL997977)\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"DNA polymerase inhibitor\"}, \"id\": \"0cccbd0795f233509f55c4d2d5547efc\", \"bel\": \"bp(MOA:\\\"DNA polymerase inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"Envelope phospholipase F13 (p37) inhibitor\"}, \"id\": \"f8b647189488a7eda08c8e74ae7539d7\", \"bel\": \"bp(MOA:\\\"Envelope phospholipase F13 (p37) inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor\"}, \"id\": \"845d9c3563240d3dd5ad0bc944f42b59\", \"bel\": \"bp(MOA:\\\"Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"Human herpesvirus 1 DNA polymerase inhibitor\"}, \"id\": \"283e124a0ad4b732e6c344648d1dbe96\", \"bel\": \"bp(MOA:\\\"Human herpesvirus 1 DNA polymerase inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"Inosine-5'-monophosphate dehydrogenase 1 inhibitor\"}, \"id\": \"5c5d66270d6e7a0542b9ceded067a7c1\", \"bel\": \"bp(MOA:\\\"Inosine-5'-monophosphate dehydrogenase 1 inhibitor\\\")\"}, {\"function\": \"BiologicalProcess\", \"concept\": {\"namespace\": \"MOA\", \"name\": \"RNA inhibitor\"}, \"id\": \"57c9609b793f4cc6e75144e821360cd1\", \"bel\": \"bp(MOA:\\\"RNA inhibitor\\\")\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"AHCY\"}, \"id\": \"5de5384165394e185a429ae2f1ab34d5\", \"bel\": \"m(HP:AHCY)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"AHCYL1\"}, \"id\": \"b88e3aecbadd7a392c26656cbb11b0f1\", \"bel\": \"m(HP:AHCYL1)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL1822\"}, \"id\": \"42bde6620249cef64c43a4e911a5a483\", \"bel\": \"m(HP:CHEMBL1822)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL1872\"}, \"id\": \"94def43cfd128ec5c74bff5b75de9d2f\", \"bel\": \"m(HP:CHEMBL1872)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL2363073\"}, \"id\": \"dc34ea97e9445e0ea571cafbea417aa2\", \"bel\": \"m(HP:CHEMBL2363073)\"}, {\"function\": \"miRNA\", \"concept\": {\"namespace\": \"HP\", \"name\": \"CHEMBL371\"}, \"id\": \"d2318691d4596d3137d8dc3ef61853d1\", \"bel\": \"m(HP:CHEMBL371)\"}, {\"function\": \"miRNA\", 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134, \"target\": 48, \"key\": \"3f2efe976b4245a6f14795c44ee181c9\"}, {\"Reactome\": \"R-HSA-9664323\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 140, \"target\": 48, \"key\": \"79bb5d88cda41d21c7e9cb3a612c21d3\"}, {\"Reactome\": \"R-HSA-983695\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 131, \"target\": 48, \"key\": \"fbdd15206a629afa55a8f2acf0f1a085\"}, {\"Reactome\": \"R-HSA-6798695\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 147, \"target\": 74, \"key\": \"1e3455cbe663edaeeb03874c143b3f76\"}, {\"Reactome\": \"R-HSA-6798695\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 74, \"target\": 147, \"key\": \"b6c675d1e71988c1656ae7ad8dd4369e\"}, {\"Reactome\": \"R-HSA-73817\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 74, \"target\": 151, \"key\": \"b597dfdaa3ae079b82038237442f683f\"}, {\"Reactome\": \"R-HSA-9679191\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 74, \"target\": 150, \"key\": \"34f9c3c6153233fac73de3a71b859d59\"}, {\"Reactome\": \"R-HSA-73817\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 151, \"target\": 74, \"key\": \"7ca864c644d91826976aeef92ab6b932\"}, {\"Reactome\": \"R-HSA-9679191\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 150, \"target\": 74, \"key\": \"2cf431b0ed8b5aa51918175c86edaae8\"}, {\"Reactome\": \"R-HSA-9679191\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 150, \"target\": 76, \"key\": \"f7286f34ced9a4e44bb4bad1d3fabc05\"}, {\"Reactome\": \"R-HSA-9679191\", \"relation\": \"association\", \"evidence\": \"ChEMBL query\", \"citation\": {\"namespace\": \"pubmed\", \"identifier\": \"ChEMBL database\"}, \"source\": 76, \"target\": 150, \"key\": \"87bb9d68c784cb5011d899a8b444a6fb\"}]}, \"#fqpekysmxtvhbaqg\", 1000, 650, {'Protein': '#1F77B4', 'Pathology': '#FF7F0E', 'BiologicalProcess': '#2CA02C', 'miRNA': '#D62728', 'Complex': '#98DF8A', 'Composite': '#9467BD', 'Reaction': '#000000', 'Gene': '#FFBB78', 'Abundance': '#AEC7E8', 'RNA': '#FF9896'});\n",
       "});"
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "execution_count": 133,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mpox_graph = chem2moa_rel_2(pchem_mech,mpox_graph)\n",
    "mpox_graph = chem2dis_rel(pchem_dis,mpox_graph)\n",
    "mpox_graph = chem2act_rel_2(pchem_act_new,mpox_graph)\n",
    "mpox_graph = chem2gene2path_rel(chem2uni,mpox_graph)\n",
    "to_jupyter(mpox_graph)"
   ]
  }
 ],
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