September 20, 2025Journal of Medicinal Chemistry0 citationsOpen Access

Drug and Clinical Candidate Drug Data in ChEMBL

FHFiona Hunter HIHarris Ioannidis ABA. Patrícia Bento

Key Points

ChEMBL contains 17,500 approved drugs and candidates in clinical development, enhancing data access and usability.
The drug data include essential information like chemical structures, mechanisms, and indications for better understanding.
Data integration within ChEMBL supports its application across drug discovery and development, particularly in AI.
Insights into the curation principles aim to inform users of the drug data's quality and usage in various settings.

Abstract

ChEMBL is a large-scale, open-access, FAIR database of bioactive molecules with drug-like properties. ChEMBL 35 contains 17,500 approved drugs, and drugs that are progressing through the clinical development pipeline. Drug curation has formed an integral part of the core offering of the ChEMBL database since its inception. The paper is a reference guide to present the principles of why the ChEMBL drug data has been curated in a particular manner so that data users can better understand the nature of the data. The drug data include information on: names, synonyms and trade names, chemical structure or biological sequence, data sources, indications, mechanisms, warnings and drug properties such as maximum phase of development, type of molecule, prodrug status and first approval. The integrated nature of the drug data within the context of a bioactivity resource enables the wide use of the data set in drug discovery, AI and machine learning.

Ask AI

Helpful

Bookmark

View Full Paper