ChEMBL: a large-scale bioactivity database for drug discovery.

Nucleic Acids Research
Anna GaultonJohn P Overington


ChEMBL is an Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds. These data are manually abstracted from the primary published literature on a regular basis, then further curated and standardized to maximize their quality and utility across a wide range of chemical biology and drug-discovery research problems. Currently, the database contains 5.4 million bioactivity measurements for more than 1 million compounds and 5200 protein targets. Access is available through a web-based interface, data downloads and web services at:


Feb 21, 1998·Nucleic Acids Research·F HornG Vriend
Jun 10, 2005·Journal of Medicinal Chemistry·Renxiao WangShaomeng Wang
Dec 31, 2005·Nucleic Acids Research·Peter BlockGerhard Klebe
Dec 31, 2005·Nucleic Acids Research·Yasushi OkunoGozoh Tsujimoto
Jul 15, 2006·Nature Biotechnology·Gaia V PaoliniAndrew L Hopkins
Oct 11, 2007·BMC Biology·Samuel KerrienHenning Hermjakob
Oct 20, 2007·Nucleic Acids Research·Kathleen Petri SeilerPaul A Clemons
Dec 7, 2007·Nucleic Acids Research·Mark L BensonHeather A Carlson
Jun 27, 2008·Proceedings of the National Academy of Sciences of the United States of America·David PlouffeElizabeth A Winzeler
Oct 23, 2008·Nucleic Acids Research·Eric W SayersJian Ye
Oct 27, 2009·Nucleic Acids Research·Paula de MatosChristoph Steinbeck
Nov 3, 2009·Nature·Michael J KeiserBryan L Roth
Nov 4, 2009·British Journal of Pharmacology
Nov 26, 2009·Nucleic Acids Research·Yanli WangStephen H Bryant
Mar 20, 2010·Journal of Cheminformatics·Peter Ertl
May 21, 2010·Nature·Francisco-Javier GamoJose F Garcia-Bustos
May 21, 2010·Nature·W Armand GuiguemdeR Kiplin Guy
Nov 4, 2010·Nucleic Acids Research·Sameer VelankarGerard J Kleywegt
Nov 6, 2010·Nucleic Acids Research·UNKNOWN UniProt Consortium
Nov 10, 2010·Nucleic Acids Research·Craig KnoxDavid S Wishart
Nov 11, 2010·Nucleic Acids Research·Maurice ScheerDietmar Schomburg
Nov 23, 2010·Nucleic Acids Research·Joanna L SharmanUNKNOWN NC-IUPHAR
Apr 2, 2011·Future Medicinal Chemistry·Anne Mai Wassermann, Jürgen Bajorath
Apr 5, 2011·Acta Crystallographica. Section D, Biological Crystallography·Sameer Velankar, Gerard J Kleywegt
Jul 1, 2011·Nature Methods·Bruno ArandaHenning Hermjakob

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Jun 29, 2013·Journal of Computer-aided Molecular Design·Matthias WirthWolfgang H B Sauer
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Jun 27, 2012·Journal of Medicinal Chemistry·George NicolaMichael K Gilson
Nov 28, 2012·The ISME Journal·Ulrik Plesner JacobsenGianni Panagiotou
Dec 14, 2012·Nature·Jérémy BesnardAndrew L Hopkins
Jan 8, 2013·Nature Methods·Henry LinBrian K Shoichet
Oct 15, 2013·Nature Methods·Malachi GriffithRichard K Wilson
Mar 21, 2012·Proceedings of the National Academy of Sciences of the United States of America·Michael M MysingerBrian F Volkman
Jun 20, 2012·Proceedings of the National Academy of Sciences of the United States of America·Elisabet Gregori-PuigjanéBrian K Shoichet
Feb 23, 2012·SAR and QSAR in Environmental Research·G Panagiotou, O Taboureau
Mar 19, 2013·Bioinformatics·Samuel CrosetDietrich Rebholz-Schuhmann
Jul 3, 2013·Bioinformatics·Yuhao Wang, Jianyang Zeng
Sep 21, 2013·Bioinformatics·Johan Nyström-PerssonKenji Mizuguchi
Sep 21, 2013·Bioinformatics·David GfellerVincent Zoete
Jun 15, 2013·Database : the Journal of Biological Databases and Curation·Alicia P HiguerueloTom L Blundell
Jun 26, 2013·Database : the Journal of Biological Databases and Curation·Stephen L MathiasTudor I Oprea
Jul 23, 2013·Database : the Journal of Biological Databases and Curation·Adrian M Schreyer, Tom L Blundell
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Dec 6, 2011·Nucleic Acids Research·Dan M BolserJong Bhak
Dec 6, 2011·Nucleic Acids Research·Yanli WangStephen H Bryant
Oct 21, 2011·Nucleic Acids Research·Mark D Halling-BrownBissan Al-Lazikani
Nov 10, 2011·Nucleic Acids Research·Nikolai HeckerRobert Preissner
Nov 24, 2011·Nucleic Acids Research·S VelankarG J Kleywegt
Nov 20, 2012·Nucleic Acids Research·Matthias WirthWolfgang H B Sauer
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Nov 28, 2012·Nucleic Acids Research·Sonny Kim KjærulffOlivier Taboureau
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