ChEMBL Database

ChEMBL is the European Bioinformatics Institute's repository of bioactive compound data, containing over 2 million compounds, 19 million bioactivity measurements, and 13,000+ drug targets.

Use Cases

• Find potent inhibitors for a protein target
• Search for compounds similar to a known drug
• Retrieve drug mechanism of action data
• Filter compounds by molecular properties (Lipinski, etc.)
• Export bioactivity data for ML or analysis

Installation

uv pip install chembl_webresource_client

Basic Usage