Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125)

J Med Chem. 2013 Jun 13;56(11):4343-56. doi: 10.1021/jm4000215. Epub 2013 May 24.

Abstract

Monopolar spindle 1 (Mps1) is essential for centrosome duplication, the spindle assembly check point, and the maintenance of chromosomal instability. Mps1 is highly expressed in cancer cells, and its expression levels correlate with the histological grades of cancers. Thus, selective Mps1 inhibitors offer an attractive opportunity for the development of novel cancer therapies. To design novel Mps1 inhibitors, we utilized the pan-kinase inhibitor anthrapyrazolone (4, SP600125) and its crystal structure bound to JNK1. Our design efforts led to the identification of indazole-based lead 6 with an Mps1 IC50 value of 498 nM. Optimization of the 3- and 6-positions on the indazole core of 6 resulted in 23c with improved Mps1 activity (IC50 = 3.06 nM). Finally, application of structure-based design using the X-ray structure of 23d bound to Mps1 culminated in the discovery of 32a and 32b with improved potency for cellular Mps1 and A549 lung cancer cells. Moreover, 32a and 32b exhibited reasonable selectivities over 120 and 166 kinases, respectively.

MeSH terms

  • Animals
  • Anthracenes / chemical synthesis*
  • Anthracenes / pharmacokinetics
  • Anthracenes / pharmacology
  • Cell Cycle Proteins / antagonists & inhibitors*
  • Cell Cycle Proteins / chemistry
  • Cell Line, Tumor
  • Crystallography, X-Ray
  • Humans
  • Imidazoles / chemical synthesis*
  • Imidazoles / pharmacokinetics
  • Imidazoles / pharmacology
  • JNK Mitogen-Activated Protein Kinases / antagonists & inhibitors*
  • Models, Molecular
  • Molecular Conformation
  • Protein Serine-Threonine Kinases / antagonists & inhibitors*
  • Protein Serine-Threonine Kinases / chemistry
  • Protein-Tyrosine Kinases / antagonists & inhibitors*
  • Protein-Tyrosine Kinases / chemistry
  • Rats
  • Structure-Activity Relationship

Substances

  • Anthracenes
  • Cell Cycle Proteins
  • Imidazoles
  • pyrazolanthrone
  • Protein-Tyrosine Kinases
  • Protein Serine-Threonine Kinases
  • JNK Mitogen-Activated Protein Kinases
  • TTK protein, human

Associated data

  • PDB/3W1F