Pan-assay interference compounds

Pan-assay interference compounds (PAINS) are chemical compounds that often give false positive results in high-throughput screens.^[1] PAINS tend to react nonspecifically with numerous biological targets rather than specifically affecting one desired target.^[2] A number of disruptive functional groups are shared by many PAINS.^[2][3][4]

Diagram depicting a representative pan-assay interference compound. The drug-like molecule specifically interacts with target B, but the PAINS-like compound non-specifically interacts with multiple targets

While a number of filters have been proposed and are used in virtual screening and computer-aided drug design,^[5] the accuracy of filters with regard to compounds they flag and don't flag has been criticized.^[6]

Common PAINS include toxoflavin, isothiazolones, hydroxyphenyl hydrazones, curcumin, phenol-sulfonamides, rhodanines, enones, quinones, and catechols such as luteolin, baicalin and various other flavonoids.^[7]

See also

• Drug discovery