What is the ChEMBLID?

The ChEMBLID is a unique ID that has been assigned to compounds, targets, assays, documents, tissues and cell types in ChEMBL. It can be used to retrieve a Report Card page for these entities, or to search for them using the keyword search.

What is the Assay Type?

• Binding (B) - Data measuring binding of compound to a molecular target, e.g. Ki, IC50, Kd.

• Functional (F) - Data measuring the biological effect of a compound, e.g. %cell death in a cell line, rat weight.

• ADMET (A) - ADME data e.g. t1/2, oral bioavailability.

• Toxicity (T) - Data measuring toxicity of a compound, e.g., cytotoxicity.

• Physicochemical (P) - Assays measuring physicochemical properties of the compounds in the absence of biological material e.g., chemical stability, solubility.

• Unclassified (U) - A small proportion of assays cannot be classified into one of the above categories e.g., ratio of binding vs efficacy.

How can I cite ChEMBL in a publication?

The publications used to cite ChEMBL are:

ChEMBL Database:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, Cibrián-Uhalte E, Davies M, Dedman N, Karlsson A, Magariños MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1) D945-D954.

DOI: 10.1093/nar/gkw1074 PMC: PMC5210557​

ChEMBL Web Services:

Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1) W612-W620.

DOI: 10.1093/nar/gkv352 PMC: PMC4489243​

ChEMBL RDF:

S. Jupp, J. Malone, J. Bolleman, M. Brandizi, M. Davies, L. Garcia, A. Gaulton, S. Gehant, C. Laibe, N. Redaschi, S.M Wimalaratne, M. Martin, N. Le Novère, H. Parkinson, E. Birney and A.M Jenkinson (2014) The EBI RDF Platform: Linked Open Data for the Life Sciences Bioinformatics 30 1338-1339

DOI: 10.1093/bioinformatics/btt765 PMID: 24413672​

How do I report errors or make suggestions for the interface?

1. You can create an issue in our GitHub Repository.

2. You can leave a comment on any page using our Hotjar feedback widget, which should is present in all the pages.

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3. We have a dedicated email address for data queries, error reporting or help requests. This is: chembl-help@ebi.ac.uk​

What is the difference between Molregno and ChEMBLID?

Molregno is our ChEMBL internal identification given to each compound. The ChEMBLID is the externally viewed identification for each compound.

What is the best way to access large amounts of data in ChEMBL?

The best way to access large amounts of data is to install a database instance on your own computer using Oracle or MySQL.

Is there a ChEMBL RDF?

Yes, there is a ChEMBL RDF. It is stored on the FTP site.

Why do Assays and Documents both have ChEMBLIDs?

ChEMBLIDs are assigned to targets, assays, documents, tissues, cell types and compounds in ChEMBL and they are used as the unique identifiers for each.

What is the difference between the different releases of ChEMBLdb, e.g. ChEMBL_14 and ChEMBL_15?

ChEMBL_14 is an earlier release of the data, with ChEMBL_15 being an updated version. Subsequent updates will have consecutive numbers, so the one with the highest number will be the most recent full version of the data.

How do you use the Web Services?

Web Service documentation and example queries can be found at: https://www.ebi.ac.uk/chembl/ws​

Useful Links

Links to webinar slides and PDFs:

• ​ChEMBL Interface and Searching Walkthrough​

• ​SureChEMBL Walkthrough​

• ​UniChem Walkthrough​

• ​Web Services Overview​