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Showing posts from 2021

Drug safety information: Boxed warnings and Withdrawn drugs

Updated drug safety information is available (as of ChEMBL 28 ) for drugs with boxed warnings and for withdrawn drugs.  Boxed warnings (also know as black box warnings) are provided on medicinal product labels for FDA approved drugs if the medicinal product can cause severe or life-threatening side effects. They are free text descriptions, enclosed within a black box, hence the name! For example,  Oxaprozin  is used to treat osteoarthritis but carries a boxed warning. Our recent work has classified the type of adverse effect described in boxed warnings on a per drug basis. For medicinal products that contain one active pharmaceutical ingredient, a boxed warning can be directly linked to a drug. Therefore, toxicity class(es) have been assigned to approved drugs with boxed warning information described on medicinal product labels (e.g. Cardiotoxicity, Hepatotoxicity etc). Clickable links to examples of medicinal product labels with boxed warning text descriptions have been retained to al

Mapping lists of IDs in ChEMBL

In order to facilitate the mapping of identifiers in ChEMBL, we have developed a new type of search in the ChEMBL Interface. Now, it is possible to enter a list of ChEMBL IDs and see a list of the corresponding entities. Here is an example: 1. Open the ChEMBL Interface , on the main search bar, click on 'Advanced Search': 2. Click on the 'Search by IDs' tab: 3. Select the source entity of the IDs and the destination entity that you want to map to: 4. Enter the identifiers, you can either paste them, or select a file to upload. When you paste IDs, by default it tries to detect the separator. You can also select from a list of separators to force a specific one: Alternatively, you can upload a file, the file can be compressed in GZIP and ZIP formats, this makes the transfer of the file to the ChEMBL servers faster. Examples of the files that can be uploaded to the search by IDs can be found  here . 5. Click on the search button: 6. You will be redirected to a search resul

ChEMBL 28 Released!

  We are pleased to announce the release of ChEMBL_28. This version of the database, prepared on 15/01/2021 contains: * 2,680,904 compound records * 2,086,898 compounds (of which 2,066,376 have mol files) * 17,276,334 activities * 1,358,549 assays * 14,347 targets * 80,480 documents Data can be downloaded from the ChEMBL FTP site: . Please see ChEMBL_26 release notes for full details of all changes in this release: DATA CHANGES SINCE THE LAST RELEASE This release includes several new deposited data sets: Donated Chemical Probes data from SGC Frankfurt (src_id = 54) SARS-CoV-2 screening data from the Fraunhofer Institute (src_id = 52) Antimicrobial screening data sets from CO-ADD (src_id = 40) Plasmodium screening data from the UCSD Winzeler lab (src_id = 51) MMV pathogen box screening data (src_id = 34) Curated data