This blog post is directed toward researchers using PubChem.
You’ve identified a chemical that you’d like to use in your research as a chemical probe for a receptor or an enzyme inhibitor. However, chemicals are known to be able to bind to multiple protein targets, commonly known as “cross-reactivity”. In biological activity assays, this can cause problems with measuring the activity of a specific protein or pathway. If the chemical is employed as a medicant in living organisms, interactions with molecules other than the intended target can cause “side effects”.
At NCBI, the PubChem BioAssay database stores biological activity assay information that makes it possible to find experimentally measured targets for millions of chemicals. This blog post describes a workflow to download a table of gene/protein targets for a particular chemical.