2. Academic Validation
  3. Spiroimidazolidinone NPC1L1 inhibitors. 1: Discovery by 3D-similarity-based virtual screening

Spiroimidazolidinone NPC1L1 inhibitors. 1: Discovery by 3D-similarity-based virtual screening

  • Bioorg Med Chem Lett. 2009 Jun 1;19(11):2965-8. doi: 10.1016/j.bmcl.2009.04.031.
Daniel R McMasters 1,  Margarita Garcia-Calvo,  Vladimir Maiorov,  Margaret E McCann,  Roger D Meurer,  Herbert G Bull,  Jeanmarie Lisnock,  Kobporn L Howell,  Robert J Devita
Affiliations

Affiliation

  • 1 Department of Chemistry Modeling & Informatics, Merck & Co, Inc, NJ 07065, United States. daniel_mcmasters@merck.com
PMID: 19410454 DOI: 10.1016/j.bmcl.2009.04.031
Abstract

A series of spiroimidazolidinone NPC1L1 inhibitors was discovered by virtual screening of the Merck corporate sample repository using 3D-similarity-based screening. Selection of 330 compounds for testing in an in vitro NPC1L1 binding assay yielded six hits in six distinct chemical series. Follow-up 2D similarity searching yielded several sub- to low-micromolar leads; among these was spiroimidazolidinone 10, with an IC(50) of 2.5 microM. Compound 10 provided a useful scaffold to initiate a medicinal chemistry campaign.

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