Pyrazole [3, 4-e][1, 4] thiazepin-7-one derivatives as a novel class of farnesoid X receptor (FXR) agonists

…, E Rosatelli, R Sardella, B Natalini, G Rizzo…

Index: Marinozzi, Maura; Carotti, Andrea; Sansone, Emanuele; MacChiarulo, Antonio; Rosatelli, Emiliano; Sardella, Roccaldo; Natalini, Benedetto; Rizzo, Giovanni; Adorini, Luciano; Passeri, Daniela; De Franco, Francesca; Pruzanski, Mark; Pellicciari, Roberto Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 11 p. 3429 - 3445

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Citation Number: 21

Abstract

A virtual screening procedure was applied to the discovery of structurally diverse non- steroidal Farnesoid X Receptor (FXR) agonists. From 117 compounds selected by virtual screening, a total of 47 compounds were found to be FXR agonists, with 34 of them showing activity below a concentration of 20μM. 1H-Pyrazole [3, 4-e][1, 4] thiazepin-7-one-based hit compound 7 was chosen for hit-to-lead optimization. A large number of 1H-pyrazole [3, 4- ...