 | |
| Content | |
|---|---|
| Description | Biological database |
| Data types captured | Molecules with drug-like properties andbiological activity |
| Contact | |
| Research center | European Molecular Biology Laboratory |
| Laboratory |  European Bioinformatics Institute |
| Authors | Andrew Leach, Team Leader 2016-Present; John Overington, Team Leader 2008-2015 |
| Primary citation | PMID 21948594 |
| Release date | 2009 |
| Access | |
| Website | ChEMBL |
| Download URL | Downloads |
| Web service URL | ChEMBL Webservices |
| Sparql endpoint | ChEMBL EBI-RDF Platform |
| Miscellaneous | |
| License | The ChEMBL data is made available on aCreative Commons Attribution-ShareAlike 3.0 Unported Licence |
| Versioning | ChEMBL_28 |
ChEMBL orChEMBLdb is a manually curatedchemical database ofbioactive molecules with drug inducing properties.[1]It is maintained by theEuropean Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory (EMBL), based at theWellcome Trust Genome Campus, Hinxton, UK.
The database, originally known as StARlite, was developed by a biotechnology company called Inpharmatica Ltd. later acquired byGalapagos NV. The data was acquired for EMBL in 2008 with an award from TheWellcome Trust,[2] resulting in the creation of the ChEMBLchemogenomics group at EMBL-EBI, led by John Overington.[3][4]
The ChEMBL database contains compound bioactivity data against drug targets. Bioactivity is reported in Ki, Kd, IC50, and EC50.[5] Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery.[6]
ChEMBL version 2 (ChEMBL_02) was launched in January 2010, including 2.4 millionbioassay measurements covering 622,824 compounds, including 24,000 natural products. This was obtained from curating over 34,000 publications across twelvemedicinal chemistry journals. ChEMBL's coverage of available bioactivity data has grown to become "the most comprehensive ever seen in a public database.".[3] In October 2010 ChEMBL version 8 (ChEMBL_08) was launched, with over 2.97 million bioassay measurements covering 636,269 compounds.[7]
ChEMBL_10 saw the addition of thePubChem confirmatoryassays, in order to integrate data that is comparable to the type and class of data contained within ChEMBL.[8]
ChEMBLdb can be accessed via a web interface or downloaded byFile Transfer Protocol. It is formatted in a manner amenable to computerizeddata mining, and attempts to standardize activities between different publications, to enable comparative analysis.[1] ChEMBL is also integrated into other large-scale chemistry resources, includingPubChem and theChemSpider system of theRoyal Society of Chemistry.
In addition to the database, the ChEMBL group have developed tools and resources for data mining.[9] These include Kinase SARfari, an integrated chemogenomics workbench focussed onkinases. The system incorporates and links sequence, structure, compounds andscreening data.
GPCR SARfari is a similar workbench focused onGPCRs, and ChEMBL-Neglected Tropical Diseases (ChEMBL-NTD) is a repository forOpen Access primary screening and medicinal chemistry data directed atendemictropical 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.[3]
July 2012 saw the release of a newmalaria data serviceArchived 2016-07-30 at theWayback Machine, 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 ChEMBL 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 resourceADME SARfari - a tool for predicting and comparing cross-species ADME targets.[10]
ChEMBL ID (P592) (seeuses)
