title: Discovery and functional evaluation of diverse novel human CB(1) receptor ligands.
abstract: Ligand-based virtual screening with a 3D pharmacophore led to the discovery of 30 novel, diverse and drug-like ligands of the human cannabinoid receptor 1 (hCB(1)). The pharmacophore was validated with a hit rate of 16%, binding selectivity versus hCB(2), and expected functional profiles. The discovered compounds provide new tools for exploring cannabinoid pharmacology.
authors.affiliation: Vernalis (R&D) Ltd, Granta Park, Abington, Cambridge, CB21 6GB, UK. n.foloppe@vernalis.com
authors.forename: Nicolas
authors.initials: N
authors.lastname: Foloppe
authors.forename: Karen
authors.initials: K
authors.lastname: Benwell
authors.forename: Teresa D
authors.initials: TD
authors.lastname: Brooks
authors.forename: Guy
authors.initials: G
authors.lastname: Kennett
authors.forename: Antony R
authors.initials: AR
authors.lastname: Knight
authors.forename: Anil
authors.initials: A
authors.lastname: Misra
authors.forename: Nathaniel J T
authors.initials: NJ
authors.lastname: Monck
mesh_terms: D000818:Animals; D002186:Cannabinoids / Q000737:chemistry; D002188:Cannabis / Q000378:metabolism; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D008024:Ligands; D051379:Mice; D008956:Models, Chemical; D015394:Molecular Structure; D009765:Obesity / Q000188:drug therapy; D010880:Piperidines / Q000494:pharmacology; D011720:Pyrazoles / Q000494:pharmacology; D043884:Receptor, Cannabinoid, CB1 / Q000737:chemistry / Q000378:metabolism*; D043885:Receptor, Cannabinoid, CB2 / Q000737:chemistry / Q000378:metabolism*; D000077285:Rimonabant
chemical_list: D002186:Cannabinoids; D008024:Ligands; D010880:Piperidines; D011720:Pyrazoles; D043884:Receptor, Cannabinoid, CB1; D043885:Receptor, Cannabinoid, CB2; D000077285:Rimonabant