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Showing posts from August, 2020

Using ChEMBL activity comments

We’re sometimes asked what the ‘activity_comments’ in the ChEMBL database mean. In this Blog post, we’ll use aspirin as an example to explain some of the more common activity comments.

First, let’s review the bioactivity data included in ChEMBL. We extract bioactivity data directly from  seven core medicinal chemistry journals. Some common activity types, such as IC50s, are standardised to allow broad comparisons across assays; the standardised data can be found in the standard_valuestandard_relation and standard_units fields. Original data is retained in the database downloads in the valuerelation and units fields.

However, we extract all data from a publication including non-numerical bioactivity and ADME data. In these cases, the activity comments may be populated during the ChEMBL extraction-curation process in order to capture the author's overall conclusions.

Similarly, for deposited datasets and subsets of other databases (e.g. DrugMatrix, PubChem), the activity_comments r…