The Info List - ChEMBL

or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug-like properties.[1] It is maintained by the European Bioinformatics Institute
European Bioinformatics Institute
(EBI), of the European Molecular Biology Laboratory
(EMBL), based at the Wellcome Trust
Wellcome Trust
Genome Campus, Hinxton, UK. The database, originally known as StARlite, was developed by a biotechnology company called Inpharmatica Ltd. later acquired by Galapagos NV. The data was acquired for EMBL
in 2008 with an award from The Wellcome Trust, resulting in the creation of the ChEMBL chemogenomics group at EMBL-EBI, led by John Overington.[2][3]


1 Scope and access 2 Associated resources 3 See also 4 References 5 External links

Scope and access[edit] The Ch EMBL
database contains compound bioactivity data against drug targets. Bioactivity is reported in Ki, Kd, IC50, and EC50.[4] Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery.[5] Ch EMBL
version 2 (ChEMBL_02) was launched in January 2010, including 2.4 million bioassay measurements covering 622,824 compounds, including 24,000 natural products. This was obtained from curating over 34,000 publications across twelve medicinal chemistry journals. ChEMBL's coverage of available bioactivity data has grown to become "the most comprehensive ever seen in a public database.".[2] In October 2010 Ch EMBL
version 8 (ChEMBL_08) was launched, with over 2.97 million bioassay measurements covering 636,269 compounds.[6] ChEMBL_10 saw the addition of the PubChem confirmatory assays, in order to integrate data that is comparable to the type and class of data contained within ChEMBL.[7] ChEMBLdb can be accessed via a web interface or downloaded by File Transfer Protocol. It is formatted in a manner amenable to computerized data mining, and attempts to standardize activities between different publications, to enable comparative analysis.[1] Ch EMBL
is also integrated into other large-scale chemistry resources, including PubChem and the ChemSpider
system of the Royal Society of Chemistry. Associated resources[edit] In addition to the database, the Ch EMBL
group have developed tools and resources for data mining.[8] These include Kinase SARfari, an integrated chemogenomics workbench focussed on kinases. The system incorporates and links sequence, structure, compounds and screening data. GPCR
SARfari is a similar workbench focused on GPCRs, and ChEMBL-Neglected Tropical Diseases (ChEMBL-NTD) is a repository for Open Access primary screening and medicinal chemistry data directed at endemic tropical diseases of the developing regions of the Africa, Asia, and the Americas. The primary purpose of ChEMBL-NTD is to provide a freely accessible and permanent archive and distribution centre for deposited data.[2] July 2012 saw the release of a new malaria data service, sponsored by the Medicines for Malaria Venture (MMV), aimed at researchers around the globe. The data in this service includes compounds from the Malaria Box screening set, as well as the other donated malaria data found in ChEMBL-NTD. myChEMBL, the Ch EMBL
virtual machine, was released in October 2013 to allow users to access a complete and free, easy-to-install cheminformatics infrastructure. In December 2013, the operations of the SureChem patent informatics database were transferred to EMBL-EBI. In a portmanteau, SureChem was renamed SureChEMBL. 2014 saw the introduction of the new resource ADME SARfari - a tool for predicting and comparing cross-species ADME targets.[9] See also[edit]

ChEMBL: Quick Tour on EBI Train OnLine ChEBI DrugBank


^ a b Gaulton, A; et al. (2011). "ChEMBL: a large-scale bioactivity database for drug discovery". Nucleic Acids Research. 40: D1100–7. doi:10.1093/nar/gkr777. PMC 3245175 . PMID 21948594.  ^ a b c Bender, A (2010). "Databases: Compound bioactivities go public". Nature Chemical Biology. 6: 309. doi:10.1038/nchembio.354. Retrieved 2010-11-15.  ^ Overington J (April 2009). "ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr". J. Comput.-Aided Mol. Des. 23 (4): 195–8. Bibcode:2009JCAMD..23..195W. doi:10.1007/s10822-009-9260-9. PMID 19194660.  ^ Mok, N. Yi; Brenk, Ruth (Oct 24, 2011). "Mining the Ch EMBL
Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library". J. Chem. Inf. Model. 51 (10): 2449–2454. doi:10.1021/ci200260t.  ^ Brenk, R; Schinpani, A; James, D; Krasowski, A (Mar 2008). "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases". ChemMedChem. 3 (3): 435–44. doi:10.1002/cmdc.200700139.  ^ ChEMBL-og (15 November 2010), ChEMBL_08 Released, retrieved 2010-11-15  ^ ChEMBL-og (6 June 2011), ChEMBL_10 Released, retrieved 2011-06-09  ^ Bellis, L J; et al. (2011). "Collation and data-mining of literature bioactivity data for drug discovery". Biochemical Society Transactions. 39: 1365–1370. doi:10.1042/BST0391365. PMID 21936816. Retrieved 2011-09-24.  ^ Davies, M; et al. "ADME SARfari: Comparative Genomics of Drug Metabolising Systems". Bioinformatics. doi:10.1093/bioinformatics/btv010. Retrieved 2015-01-08. 

External links[edit]

has the property: Ch EMBL
IDs (P592) (see talk; uses)

ChEMBLdb Kinase SARfari ChEMBL-Neglected Tropical Disease Archive GPCR
SARfari The ChEMBL-og Open data and drug discovery blog run by the ChEMBL team.

v t e

Wellcome Trust

Centres and institutes


Francis Crick Institute Gurdon Institute Sainsbury Wellcome Centre for Neural Circuits and Behaviour Science Learning Centres WTC for Cell-Matrix Research WTC for Gene Regulation and Expression WTC for Human Genetics WTC for Mitochondrial Research WTC for Molecular Parasitology WTC for Neuroimaging WTC for Stem Cell Research Wellcome Sanger Institute


Wellcome Trust
Wellcome Trust
Centre for the History of Medicine Wellcome Research Laboratories

Projects and facilities

1000 Genomes Project Big Picture Cambridge Biomedical Campus Cancer Genome Project ChEMBL COSMIC cancer database DECIPHER Diamond Light Source eLife Ensembl Farmcare Genome Reference Consortium Human Genome Project Malawi Liverpool Wellcome Trust MEROPS Pfam Rfam UK Biobank Wellcome Collection Wellcome Genome Campus Wellcome Library WormBase

Board of Governors

Tobias Bonhoeffer Alan Brown Damon Buffini William Burns Kay Davies Michael Ferguson Bryan Grenfell Richard Hynes Anne Johnson Eliza Manningham-Buller Peter Rigby

Executive Board

Jeremy Farrar Stephen Caddick Simon Chaplin Tim Livett Clare Matterson Ted Smith Danny Truell

Former directors

Peter Williams (1965–1991) Bridget Ogilvie
Bridget Ogilvie
(1991–1998) Michael Dexter
Michael Dexter
(1998–2008) Mark Walport
Mark Walport

Other key people

William Castell Dominic Cadbury Harold Cook Oliver Franks Roger Gibbs Henry Dale Roy Porter David Steel David Stuart John Sulston Henry Wellcome

Awards and fellowships

Capital Awards Collaborative Awards in Science Investigator Awards in Science Institutional Strategic Support Fund Science Strategic Award Sir Henry Dale Fellowship Sir Henry Wellcome
Henry Wellcome
Postdoctoral Fellowship Wellcome Book Prize Wellcome Image Awards Wellcome Trust
Wellcome Trust
Centre Wellcome Trust
Wellcome Trust
Principal Research Fellow Wellcome Trust
Wellcome Trust
Senior Research Fellow