Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode

J Med Chem. 2009 Apr 9;52(7):1814-27. doi: 10.1021/jm801242y.

Abstract

A series of inhibitors of Pim-2 kinase identified by high-throughput screening is described. Details of the hit validation and lead generation process and structure-activity relationship (SAR) studies are presented. Disclosure of an unconventional binding mode for 1, as revealed by X-ray crystallography using the highly homologous Pim-1 protein, is also presented, and observed binding features are shown to correlate with the Pim-2 SAR. While highly selective within the kinase family, the series shows similar potency for both Pim-1 and Pim-2, which was expected on the basis of homology, but unusual in light of reports in the literature documenting a bias for Pim-1. A rationale for these observations based on Pim-1 and Pim-2 K(M(ATP)) values is suggested. Some interesting cross reactivity with casein kinase-2 was also identified, and structural features which may contribute to the association are discussed.

MeSH terms

  • Azepines / chemical synthesis
  • Azepines / chemistry*
  • Binding Sites
  • Casein Kinase II / antagonists & inhibitors
  • Casein Kinase II / chemistry
  • Crystallography, X-Ray
  • Models, Molecular*
  • Phenylpropionates / chemical synthesis
  • Phenylpropionates / chemistry*
  • Proto-Oncogene Proteins c-pim-1 / antagonists & inhibitors*
  • Proto-Oncogene Proteins c-pim-1 / chemistry*
  • Stereoisomerism
  • Structure-Activity Relationship

Substances

  • 3-(3-(6-(4-methyl(1,4)diazepan-1-yl)pyrazin-2-yl)phenyl)acrylic acid
  • Azepines
  • Phenylpropionates
  • Casein Kinase II
  • Proto-Oncogene Proteins c-pim-1
  • proto-oncogene proteins pim