Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point

J Med Chem. 2017 Apr 27;60(8):3438-3450. doi: 10.1021/acs.jmedchem.7b00267. Epub 2017 Apr 14.

Abstract

There are a number of small-molecule inhibitors targeting the RAS/RAF/MEK/ERK signaling pathway that have either been approved or are in clinical development for oncology across a range of disease indications. The inhibition of ERK1/2 is of significant current interest, as cell lines with acquired resistance to BRAF and MEK inhibitors have been shown to maintain sensitivity to ERK1/2 inhibition in preclinical models. This article reports on our recent work to identify novel, potent, and selective reversible ERK1/2 inhibitors from a low-molecular-weight, modestly active, and highly promiscuous chemical start point, compound 4. To guide and inform the evolution of this series, inhibitor binding mode information from X-ray crystal structures was critical in the rapid exploration of this template to compound 35, which was active when tested in in vivo antitumor efficacy experiments.

MeSH terms

  • Animals
  • Biological Availability
  • Cell Line, Tumor
  • Dogs
  • Drug Discovery
  • Humans
  • MAP Kinase Signaling System / drug effects*
  • Methylation
  • Protein Kinase Inhibitors / pharmacokinetics
  • Protein Kinase Inhibitors / pharmacology*

Substances

  • Protein Kinase Inhibitors