indole-3-carbonitriles as dyrk1a inhibitors by fragment-based drug design

indole-3-carbonitriles as dyrk1a inhibitors by fragment-based drug design

;Rosanna Meine;Walter Becker;Hannes Falke;Lutz Preu;Nadège Loaëc;Laurent Meijer;Conrad Kunick
Journal of ethnopharmacology 2018 Vol. 23 pp. 64-
211
meine2018moleculesindole-3-carbonitriles

Abstract

Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a potential drug target because of its role in the development of Down syndrome and Alzheimer’s disease. The selective DYRK1A inhibitor 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid (KuFal194), a large, flat and lipophilic molecule, suffers from poor water solubility, limiting its use as chemical probe in cellular assays and animal models. Based on the structure of KuFal194, 7-chloro-1H-indole-3-carbonitrile was selected as fragment template for the development of smaller and less lipophilic DYRK1A inhibitors. By modification of this fragment, a series of indole-3-carbonitriles was designed and evaluated as potential DYRK1A ligands by molecular docking studies. Synthesis and in vitro assays on DYRK1A and related protein kinases identified novel double-digit nanomolar inhibitors with submicromolar activity in cell culture assays.

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129936
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