Drug & chemical–disease
ChEMBL
Bioactive small molecules
"The open bioactivity database — small molecules and their assayed targets."
About the resource
ChEMBL is EMBL-EBI's manually curated open bioactivity database. It captures bioactivity measurements (IC50, EC50, Ki, Kd and similar) from medicinal-chemistry journals and selected high-throughput datasets, plus extensive drug, mechanism, indication and approval metadata. The current release contains over 2 million compounds, 20 million bioactivity measurements and around 15,000 targets, including disease- and pathway-context information for many drugs.
ChEMBL is the open foundation behind much of cheminformatics: it underpins Open Targets prioritisation, dozens of QSAR and ML models, drug-repurposing efforts and target-discovery pipelines. CC BY-SA 3.0.
What you'd use it for
- 01Pull bioactivity data for a target across compounds and assays
- 02Build a QSAR / ML model on disease-relevant chemistry
- 03Audit a drug's mechanism, indications and approval status
- 04Power target-discovery analyses against open bioactivity evidence
How you access it
Web UIREST APIFTP downloads (SQLite, MySQL, ChEMBL_RDF)