Highly Promiscuous Small Molecules from Biological Screening Assays Include Many Pan-Assay Interference Compounds but Also Candidates for Polypharmacology
Erik Gilberg, Swarit Jasial, Dagmar Stumpfe, Dilyana Dimova, Jürgen Bajorath · Journal of Medicinal Chemistry · 2016
In PubChem screening assays, 466 highly promiscuous compounds were identified that were examined for known pan-assay interference compounds (PAINS) and aggregators using publicly available filters. These filters detected 210 PAINS and 67 aggregators. Compounds passing the filters included additional PAINS that were not detected, mostly due to tautomerism, and a variety of other potentially reactive compounds currently not encoded as PAINS. For a subset of compounds passing the filters, there was no evidence of potential artifacts. These compounds are considered candidates for further exploring multitarget activities and the molecular basis of polypharmacology.