ChEMBL

ChEMBL provides a curated database of bioactive compounds and their quantitative activity and biological data to support analysis of binding constants, pharmacological effects, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles.

Key Features:

• Curated compound records: Contains curated entries for bioactive compounds and their associated biological activities and quantitative properties.
• Quantitative activity data: Stores quantitative measurements and activity endpoints for compounds.
• Binding constants: Reports binding constants and related affinity data for compound–target interactions.
• Pharmacological effects: Includes annotations of pharmacological effects associated with compounds.
• ADMET profiles: Provides ADMET information covering Absorption, Distribution, Metabolism, Excretion, and Toxicity.
• Literature curation: Data are abstracted and curated from primary scientific literature.
• Interoperability with EMBL-EBI resources: Supports integration and interoperability with other EMBL-EBI datasets and resources.

Scientific Applications:

• Bioactivity profiling: Analysis and comparison of compound bioactivities and quantitative properties.
• Binding affinity analysis: Examination of binding constants and affinity relationships for compound–target interactions.
• Pharmacology and ADMET assessment: Evaluation of pharmacological effects and ADMET characteristics for compounds.
• Cross-resource analyses: Integration with EMBL-EBI resources to enable cross-database analyses.

Methodology:

Data are abstracted and curated from primary scientific literature.