Structure-Based Design of a Potent and Selective Covalent Inhibitor for SRC Kinase That Targets a P-Loop Cysteine

J Med Chem. 2020 Feb 27;63(4):1624-1641. doi: 10.1021/acs.jmedchem.9b01502. Epub 2020 Jan 30.

Abstract

SRC is a major regulator of many signaling pathways and contributes to cancer development. However, development of a selective SRC inhibitor has been challenging, and FDA-approved SRC inhibitors, dasatinib and bosutinib, are multitargeted kinase inhibitors. Here, we describe our efforts to develop a selective SRC covalent inhibitor by targeting cysteine 277 on the P-loop of SRC. Using a promiscuous covalent kinase inhibitor (CKI) SM1-71 as a starting point, we developed covalent inhibitor 15a, which discriminates SRC from other covalent targets of SM1-71 including TAK1 and FGFR1. As an irreversible covalent inhibitor, compound 15a exhibited sustained inhibition of SRC signaling both in vitro and in vivo. Moreover, 15a exhibited potent antiproliferative effects in nonsmall cell lung cancer cell lines harboring SRC activation, thus providing evidence that this approach may be promising for further drug development efforts.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • AAA Domain
  • Amino Acid Sequence
  • Anilides / chemical synthesis
  • Anilides / pharmacology*
  • Animals
  • Cell Line, Tumor
  • Cell Proliferation / drug effects
  • Cysteine / chemistry*
  • Drug Design
  • Drug Screening Assays, Antitumor
  • Humans
  • Mice, Inbred C57BL
  • Molecular Structure
  • Protein Kinase Inhibitors / chemical synthesis
  • Protein Kinase Inhibitors / pharmacology*
  • Pyrimidines / chemical synthesis
  • Pyrimidines / pharmacology*
  • Signal Transduction / drug effects
  • Structure-Activity Relationship
  • src-Family Kinases / antagonists & inhibitors*
  • src-Family Kinases / chemistry

Substances

  • Anilides
  • Protein Kinase Inhibitors
  • Pyrimidines
  • src-Family Kinases
  • Cysteine