Virtual screening to successfully identify novel janus kinase 3 inhibitors: a sequential focused screening approach

J Med Chem. 2008 Nov 13;51(21):7015-9. doi: 10.1021/jm800662z. Epub 2008 Oct 10.

Abstract

In an effort to identify novel Janus kinase 3 inhibitors, a sequential focused screening approach was adopted to search our in-house chemical database. By biologically testing only 79 selected compounds, we successfully identified 19 compounds showing IC 50 < 20 microM, with four of them in the nanomolar range. Particularly, a 3,5-disubstituted pyrazolo[4,3- d]pyrimidine scaffold emerged as a promising candidate for further lead optimization. With the advantages of efficiency and flexibility, this approach may be utilized to identify leads for other therapeutic targets.

MeSH terms

  • Adenosine Triphosphate / chemistry
  • Adenosine Triphosphate / metabolism
  • Binding Sites
  • Computational Biology
  • Drug Evaluation, Preclinical / methods*
  • Inhibitory Concentration 50
  • Janus Kinase 3 / antagonists & inhibitors*
  • Janus Kinase 3 / chemistry
  • Janus Kinase 3 / metabolism
  • Molecular Structure
  • Protein Kinase Inhibitors / chemical synthesis
  • Protein Kinase Inhibitors / chemistry*
  • Protein Kinase Inhibitors / pharmacology*
  • Structure-Activity Relationship

Substances

  • Protein Kinase Inhibitors
  • Adenosine Triphosphate
  • Janus Kinase 3