chembl-drug

# ChEMBL Drug & Bioactivity Lookup Query the ChEMBL REST API to access curated drug-target interaction data, bioactivity measurements, drug mechanisms of action, and ADMET properties from the European Bioinformatics Institute. ## API Base URL ``` https://www.ebi.ac.uk/chembl/api/data ``` All endpoints accept `.json` suffix and return JSON by default. Use `format=json` as a query parameter alternatively. ## API Endpoints ### Molecule Lookup Retrieve molecule details by ChEMBL ID or search by name: ```bash # Get molecule by ChEMBL ID curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule/CHEMBL25.json" | head -80 # Search molecules by name curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule/search.json?q=imatinib" | head -80 # Get molecule by canonical SMILES curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule.json?molecule_structures__canonical_smiles=CC(=O)Oc1ccccc1C(=O)O" | head -60 ``` ### Target Lookup Retrieve drug target information: ```bash # Get target by ChEMBL ID curl -s "https://www.ebi.ac.uk/chembl/api/data/target/CHEMBL2034.json" | head -60 # Search targets by gene name curl -s "https://www.ebi.ac.uk/chembl/api/data/target/search.json?q=EGFR" | head -80 # Get target by UniProt accession curl -s "https://www.ebi.ac.uk/chembl/api/data/target.json?target_components__accession=P00533" | head -60 ``` ### Bioactivity Data Retrieve binding affinity, IC50, Ki, and other activity measurements: ```bash # Get activities for a molecule (with pagination) curl -s "https://www.ebi.ac.uk/chembl/api/data/activity.json?molecule_chembl_id=CHEMBL25&limit=20" | head -100 # Get activities for a specific target curl -s "https://www.ebi.ac.uk/chembl/api/data/activity.json?target_chembl_id=CHEMBL2034&limit=20" | head -100 # Filter by activity type (IC50, Ki, Kd, EC50) curl -s "https://www.ebi.ac.uk/chembl/api/data/activity.json?molecule_chembl_id=CHEMBL941&standard_type=IC50&limit=10" | head -80 # Filter by potency threshold (pChEMBL value >= 6, i.e., activity <= 1 uM) curl -s "https://www.ebi.ac.uk/chembl/api/data/activity.json?target_chembl_id=CHEMBL2034&pchembl_value__gte=6&limit=20" | head -80 ``` ### Drug Mechanisms of Action ```bash # Get mechanism of action for a drug curl -s "https://www.ebi.ac.uk/chembl/api/data/mechanism.json?molecule_chembl_id=CHEMBL941" | head -60 # Get all mechanisms for a target curl -s "https://www.ebi.ac.uk/chembl/api/data/mechanism.json?target_chembl_id=CHEMBL2034" | head -80 ``` ### Approved Drugs Filter for approved drugs and clinical candidates: ```bash # Get approved drugs only (max_phase = 4) curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule.json?max_phase=4&limit=20" | head -80 # Approved drugs for a specific target curl -s "https://www.ebi.ac.uk/chembl/api/data/mechanism.json?target_chembl_id=CHEMBL2034" | head -60 # Filter by molecule type (small molecule, antibody, etc.) curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule.json?max_phase=4&molecule_type=Small%20molecule&limit=20" | head -60 ``` ### ADMET and Drug Properties ```bash # Get computed molecular properties (Lipinski, PSA, ALogP are in molecule_properties) curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule/CHEMBL25.json" | python3 -c "import sys,json; [print(f'{k}: {v}') for k,v in json.load(sys.stdin).get('molecule_properties',{}).items()]" # Get drug indications curl -s "https://www.ebi.ac.uk/chembl/api/data/drug_indication.json?molecule_chembl_id=CHEMBL941&limit=10" | head -60 ``` ## Common Queries ```bash # Find all drugs targeting a specific protein curl -s "https://www.ebi.ac.uk/chembl/api/data/mechanism.json?target_chembl_id=CHEMBL1862" | head -80 # Get the ChEMBL ID for a drug by name curl -s "https://www.ebi.ac.uk/chembl/api/data/molecule/search.json?q=metformin&limit=5" | head -40 # Get molecule image URL: https://www.ebi.ac.uk/chembl/api/data/image/CHEMBL25.svg ``` ## Best Practices 1. Always include `limit` parameter to control result size; default may return thousands of records. 2. Use `offset` with `limit` for pagination through large result sets. 3. Filter bioactivity by `pchembl_value__gte=5` (10 uM) or `pchembl_value__gte=6` (1 uM) for meaningful hits. 4. Use `max_phase` to filter clinical status: 4 = approved, 3 = Phase III, 2 = Phase II, 1 = Phase I. 5. Prefer ChEMBL IDs over name searches for precise lookups; name searches are fuzzy. 6. Parse `molecule_properties` for pre-computed Lipinski descriptors, PSA, and ALogP. 7. Rate limit to 1 request per second to avoid throttling from EBI servers. ## Data Integrity Rule NEVER fabricate database results from training data. Every protein ID, gene name, compound property, pathway ID, structure detail, and metadata MUST come from an actual API response in this conversation. If the API returns no results, errors, or partial data, report exactly what happened. Do not "fill in" missing data from memory or make up identifiers.