ChEMBL

• Search moleculesFind molecules by name, trade name, synonym or research code (aspirin, Gleevec, STI-571), best match first, optionally only approved drugs or those that reached a clinical phase. Each result has its ChEMBL ID, stage, formula and structure.
• Get moleculeGet everything ChEMBL holds on one molecule: its name and development stage, structure (SMILES, InChI, InChIKey), calculated properties such as molecular weight and ALogP, routes of administration, warnings, trade names, synonyms and ATC codes.
• Find similar moleculesFind molecules whose structure is like a given one, most similar first, with how alike each is in percent. Give the structure as SMILES, a ChEMBL ID or an InChIKey.
• Find molecules containing a structureFind molecules that contain a given structure as part of theirs, such as every compound with a quinoline ring. Give the structure as SMILES (at least 5 characters), a ChEMBL ID or an InChIKey.
• Find molecules by propertiesFind molecules whose calculated properties fall in the ranges you set: molecular weight, ALogP (lipophilicity), polar surface area, hydrogen bond donors and acceptors, rotatable bonds and rule-of-five breaks. Narrow it to approved drugs or one kind of molecule, and sort by weight or ALogP.
• List approved drugsList approved drugs, one per active ingredient, most recently approved first: name, year of first approval, the companies behind it, ATC classes, routes, and any black box warning or withdrawal. Narrow it to a span of years or a naming stem such as -tinib.
• Search targetsFind drug targets (proteins, complexes, organisms, cell lines) by name, gene symbol or UniProt accession, best match first, optionally of one type or in one organism.
• Get targetGet one target: its name, type, organism, and the proteins it is made of with their UniProt accessions and gene symbols.
• List bioactivitiesList measured results (IC50, Ki, EC50, % inhibition...) for a molecule, a target, an assay or a paper, with the value, units and pChEMBL potency of each. Narrow them by measurement type, assay type or minimum potency, and sort the most potent first.
• Search assaysFind assays (the experiments behind each measurement) by words in their description, such as 'hERG inhibition', optionally of one type: binding, functional, ADME, toxicity.
• Get assayGet one assay: what it measured, its type, the organism, cell line or tissue it used, its target and how sure ChEMBL is of that target, its conditions and the paper it comes from.
• List mechanisms of actionList how drugs act on their targets, such as 'Tyrosine-protein kinase ABL inhibitor', for a drug or for a target, with the action type and sources.
• List drug indicationsList the diseases a drug is approved or in clinical trials for, or the drugs for a disease (such as asthma), with the furthest stage reached for each.
• List drug warningsList black box warnings and market withdrawals, for one drug or across all drugs: the kind of harm, the country, the year and the source.
• Search documentsFind the papers, patents and datasets ChEMBL's data come from by words in their title or abstract, optionally of one type or published since a year.
• Get documentGet one paper, patent or dataset: title, authors, journal, year, DOI, PubMed ID and abstract, with links.
• Search cell linesFind the cell lines ChEMBL's assays use, by name (HeLa), tissue (lung) or organism, with their Cellosaurus and ontology IDs. Leave every field empty to list them all, by name.
• List ATC classesLook up the WHO Anatomical Therapeutic Chemical (ATC) classes that sort drugs by organ system and use: every substance under a code (N02BA, salicylates) or the classes of a substance by name, each with all five levels spelled out.
• Look up ChEMBL IDFind out what a ChEMBL ID names (a compound, target, assay, document, cell line or tissue), whether it is still in use, and its page on the ChEMBL website. An unknown ID comes back with 'found' set to false rather than failing the step.
• Get database statusGet the ChEMBL release being served, when it came out, and how many molecules, activities, targets and documents it holds. Run it on a schedule to notice a new release.

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