Discovery of a Series of 4-Amide-thiophene-2-carboxyl Derivatives as Highly Potent P2Y14 Receptor Antagonists for Inflammatory Bowel Disease Treatment

J Med Chem. 2024 Jul 25;67(14):11989-12011. doi: 10.1021/acs.jmedchem.4c00699. Epub 2024 Jul 3.

Abstract

The P2Y14 receptor has been proven to be a potential target for IBD. Herein, we designed and synthesized a series of 4-amide-thiophene-2-carboxyl derivatives as novel potent P2Y14 receptor antagonists based on the scaffold hopping strategy. The optimized compound 39 (5-((5-fluoropyridin-2-yl)oxy)-4-(4-methylbenzamido)thiophene-2-carboxylic acid) exhibited subnanomolar antagonistic activity (IC50: 0.40 nM). Moreover, compound 39 demonstrated notably improved solubility, liver microsomal stability, and oral bioavailability. Fluorescent ligand binding assay confirmed that 39 has the binding ability to the P2Y14 receptor, and molecular dynamics (MD) simulations revealed the formation of a unique intramolecular hydrogen bond (IMHB) in the binding conformation. In the experimental colitis mouse model, compound 39 showed a remarkable anti-IBD effect even at low doses. Compound 39, with a potent anti-IBD effect and favorable druggability, can be a promising candidate for further research. In addition, this work lays a strong foundation for the development of P2Y14 receptor antagonists and the therapeutic strategy for IBD.

MeSH terms

  • Amides / chemical synthesis
  • Amides / chemistry
  • Amides / pharmacology
  • Amides / therapeutic use
  • Animals
  • Colitis / drug therapy
  • Drug Discovery
  • Humans
  • Inflammatory Bowel Diseases* / drug therapy
  • Male
  • Mice
  • Microsomes, Liver / metabolism
  • Molecular Dynamics Simulation
  • Purinergic P2 Receptor Antagonists / chemical synthesis
  • Purinergic P2 Receptor Antagonists / chemistry
  • Purinergic P2 Receptor Antagonists / pharmacology
  • Purinergic P2 Receptor Antagonists / therapeutic use
  • Receptors, Purinergic P2* / metabolism
  • Structure-Activity Relationship
  • Thiophenes* / chemical synthesis
  • Thiophenes* / chemistry
  • Thiophenes* / pharmacology
  • Thiophenes* / therapeutic use

Substances

  • Thiophenes
  • Receptors, Purinergic P2
  • P2Y14 receptor, human
  • Purinergic P2 Receptor Antagonists
  • Amides