Design and Synthesis of Pyridone-Containing 3,4-Dihydroisoquinoline-1(2H)-ones as a Novel Class of Enhancer of Zeste Homolog 2 (EZH2) Inhibitors

J Med Chem. 2016 Sep 22;59(18):8306-25. doi: 10.1021/acs.jmedchem.6b00515. Epub 2016 Sep 6.

Abstract

A new enhancer of zeste homolog 2 (EZH2) inhibitor series comprising a substituted phenyl ring joined to a dimethylpyridone moiety via an amide linkage has been designed. A preferential amide torsion that improved the binding properties of the compounds was identified for this series via computational analysis. Cyclization of the amide linker resulted in a six-membered lactam analogue, compound 18. This transformation significantly improved the ligand efficiency/potency of the cyclized compound relative to its acyclic analogue. Additional optimization of the lactam-containing EZH2 inhibitors focused on lipophilic efficiency (LipE) improvement, which provided compound 31. Compound 31 displayed improved LipE and on-target potency in both biochemical and cellular readouts relative to compound 18. Inhibitor 31 also displayed robust in vivo antitumor growth activity and dose-dependent de-repression of EZH2 target genes.

MeSH terms

  • Animals
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology*
  • Antineoplastic Agents / therapeutic use
  • Cell Line, Tumor
  • Cyclization
  • Drug Design*
  • Enhancer of Zeste Homolog 2 Protein / antagonists & inhibitors*
  • Enhancer of Zeste Homolog 2 Protein / metabolism
  • Female
  • Humans
  • Isoquinolines / chemistry
  • Isoquinolines / pharmacology
  • Isoquinolines / therapeutic use
  • Lactams / chemistry
  • Lactams / pharmacology
  • Mice
  • Mice, SCID
  • Models, Molecular
  • Neoplasms / drug therapy
  • Neoplasms / metabolism
  • Pyridones / chemistry*
  • Pyridones / pharmacology*
  • Pyridones / therapeutic use

Substances

  • 1,5-dihydroisoquinoline
  • Antineoplastic Agents
  • Isoquinolines
  • Lactams
  • Pyridones
  • Enhancer of Zeste Homolog 2 Protein