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Discovery of novel cannabinoid receptor ligands by a virtual screening approach: Further development of 2,4,6-trisubstituted 1,3,5-triazines as CB2 agonists

Yrjola, S and Kalliokoski, T and Laitinen, T and Poso, A and Parkkari, T and Nevalainen, T (2013) Discovery of novel cannabinoid receptor ligands by a virtual screening approach: Further development of 2,4,6-trisubstituted 1,3,5-triazines as CB2 agonists. European Journal of Pharmaceutical Sciences. pp. 9-20.

Abstract

3D ligand-based virtual screening was employed to identify novel scaffolds for cannabinoid receptor ligand development. A total of 112 compounds with diverse structures were purchased from commercial vendors. 12 CB1 receptor antagonists/inverse agonists and 10 CB2 receptor agonists were identified in vitro. One of the CB2 agonists, N-cyclopentyl-4-ethoxy-6-(4-methylpiperidin-1- yl)-1,3,5-triazin-2-amine (19, -log EC<sub>50</sub> = 7.5, E<sub>max</sub> = 255%) was selected for further development. As far as we are aware, the compound's 1,3,5-triazine scaffold represents a new core structure for CB2 agonists. A library of fifty-seven 2,4,6-trisubstituted-1,3,5-triazines was created to clarify the structure-activity relationship study of the analogs. 2012 Elsevier B.V. All rights reserved

Item Type: Article
Additional Information: pubid: 76 nvp_institute: NIBR contributor_address: (Yrjola, Kalliokoski, Laitinen, Poso, Parkkari, Nevalainen) School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, PO Box 1627, FI-70211 Kuopio, Finland (Kalliokoski) CADD, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Basel CH4002, Switzerland
Date Deposited: 13 Oct 2015 13:13
Last Modified: 13 Oct 2015 13:13
URI: https://oak.novartis.com/id/eprint/21918

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