Discovery and lead optimization of a novel series of CC chemokine receptor 1 (CCR1)-selective piperidine antagonists via parallel synthesis

J Med Chem. 2012 Nov 26;55(22):9643-53. doi: 10.1021/jm300896d. Epub 2012 Oct 17.

Abstract

A series of novel, potent CCR1 inhibitors was developed from a moderately active hit using an iterative parallel synthesis approach. The initial hit (composed of three subunits: an amine, a central amino acid, and an N-terminal cap) became the basis for a series of parallel chemical libraries designed to generate SAR data. Libraries were synthesized that explored each of the three subunits; the CCR1 binding data obtained revealed the following: (1) changes to the amine are not well tolerated; (2) small alkylamino acids are preferred in the center of the molecule; (3) substitutions at the N-terminus are generally well tolerated. These data were used to drive the optimization of the series, ultimately providing a lead with a CCR1 binding IC(50) of 28 nM (48). This lead demonstrates high selectivity for CCR1 over other CCR-family members, high microsomal stability, and good pharmacokinetics in mice.

Publication types

  • Comparative Study

MeSH terms

  • Animals
  • Calcium / metabolism
  • Cells, Cultured
  • Chemotaxis / drug effects*
  • Humans
  • Mice
  • Microsomes, Liver / drug effects*
  • Monocytes / cytology
  • Monocytes / drug effects*
  • Patch-Clamp Techniques
  • Piperidines / chemical synthesis
  • Piperidines / pharmacokinetics
  • Piperidines / pharmacology*
  • Protein Binding
  • Rabbits
  • Rats
  • Receptors, CCR / antagonists & inhibitors*
  • Receptors, CCR / metabolism
  • Structure-Activity Relationship
  • Tissue Distribution

Substances

  • Piperidines
  • Receptors, CCR
  • piperidine
  • Calcium