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A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChmeDiv database via a simple protocol. Based on two reference NQO1 inhibitors, dicoumarol (DIC) and ES936, shape-based similarity search and cascade docking filtering were conducted to identify new NQO1 inhibitors. Using these techniques, 43 compounds were selected, ordered, and tested. Among them, 7 compounds with novel chemical scaffolds were confirmed to be active by in vitro assays. Determination of the ability for protecting against NQO1-mediated toxicity of β-lapachone (β-lap) confirmed that compounds 8, 10 and 13 may be pharmacological useful for probing the function of NQO1 in cells. Fig. 1 Representative structures of known inhibitors of NQO1.Fig. 10 A549 cells were treated for 2 h with β-lap and 30 µmol•L -1 of the compounds. The toxicity was determined 72 h later by the MTT assay.

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