Fragment-based discovery of the pyrazol-4-yl urea (AT9283), a multitargeted kinase inhibitor with potent aurora kinase activity

J Med Chem. 2009 Jan 22;52(2):379-88. doi: 10.1021/jm800984v.

Abstract

Here, we describe the identification of a clinical candidate via structure-based optimization of a ligand efficient pyrazole-benzimidazole fragment. Aurora kinases play a key role in the regulation of mitosis and in recent years have become attractive targets for the treatment of cancer. X-ray crystallographic structures were generated using a novel soakable form of Aurora A and were used to drive the optimization toward potent (IC(50) approximately 3 nM) dual Aurora A/Aurora B inhibitors. These compounds inhibited growth and survival of HCT116 cells and produced the polyploid cellular phenotype typically associated with Aurora B kinase inhibition. Optimization of cellular activity and physicochemical properties ultimately led to the identification of compound 16 (AT9283). In addition to Aurora A and Aurora B, compound 16 was also found to inhibit a number of other kinases including JAK2 and Abl (T315I). This compound demonstrated in vivo efficacy in mouse xenograft models and is currently under evaluation in phase I clinical trials.

MeSH terms

  • Animals
  • Aurora Kinase A
  • Aurora Kinase B
  • Aurora Kinases
  • Benzimidazoles / chemistry
  • Benzimidazoles / pharmacokinetics
  • Benzimidazoles / pharmacology*
  • Cell Line, Tumor
  • Crystallography, X-Ray
  • Drug Evaluation, Preclinical
  • Humans
  • Mice
  • Protein Kinase Inhibitors / chemistry
  • Protein Kinase Inhibitors / pharmacokinetics
  • Protein Kinase Inhibitors / pharmacology*
  • Protein Serine-Threonine Kinases / antagonists & inhibitors*
  • Structure-Activity Relationship
  • Urea / analogs & derivatives*
  • Urea / chemistry
  • Urea / pharmacokinetics
  • Urea / pharmacology

Substances

  • 1-cyclopropyl-3-(3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl)urea
  • Benzimidazoles
  • Protein Kinase Inhibitors
  • Urea
  • AURKB protein, human
  • Aurka protein, mouse
  • Aurkb protein, mouse
  • Aurora Kinase A
  • Aurora Kinase B
  • Aurora Kinases
  • Protein Serine-Threonine Kinases

Associated data

  • PDB/2W1C
  • PDB/2W1D
  • PDB/2W1E
  • PDB/2W1F
  • PDB/2W1G
  • PDB/2W1H
  • PDB/2W1I