Drug engineering of dual-acting HMG-CoA reductase + p38α MAP kinase inhibitors

MEDI 449

John Griffin, john@numerate.com, Guido Lanza, Jessen Yu, Nigel Duffy, nigel@numerate.com, Brandon Allgood, Paul Boardman, Brad Dolin, Patrick Linehan, Rich McClellan, and Sean Sylvis. Numerate, Inc, 1150 Bayhill Drive, Suite 203, San Bruno, CA 94066
This presentation will describe the in silico engineering, chemical synthesis and biological evaluation of novel compounds which inhibit both 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMG-CoA R) and p38α mitogen-activated protein kinase (p38α MAPK). This profile offers the potential to address multiple aspects of cardiovascular risk. Nineteen designed compounds were prepared, encompassing pyrazole, imidazole and pyrrole scaffolds. Among these,eight compounds were confirmed to display dual activity, with IC50 values against rat liver HMG-CoA R ranging from 1 - 130 nM and IC50 values against recombinant human p38α MAPK ranging from <100 - 36,000 nM. Dual-acting HMG-CoA R + p38α MAPK inhibitors were found to exert more potent cellular anti-inflammatory effects than existing statins. These data, along with results from initial in vivo analysis of lead compounds, will be presented and discussed.
 

General Oral Session
8:30 AM-12:30 PM, Thursday, August 20, 2009 Walter E. Washington Convention Center -- 202A, Oral

Division of Medicinal Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009