Computational design and discovery of "minimally structured" hERG blockers

J Med Chem. 2012 Apr 26;55(8):4010-4. doi: 10.1021/jm201194q. Epub 2012 Apr 6.

Abstract

Molecular knowledge of hERG blocking liability can offer the possibility of optimizing lead compounds in a way that eliminates potentially lethal side effects. In this study, we computationally designed, synthesized, and tested a small series of "minimally structured" molecules. Some of these compounds were remarkably potent against hERG (6, IC(50) = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Design
  • Ether-A-Go-Go Potassium Channels / drug effects*
  • Humans
  • Long QT Syndrome / chemically induced
  • Potassium Channel Blockers / adverse effects
  • Potassium Channel Blockers / chemical synthesis*
  • Quantitative Structure-Activity Relationship

Substances

  • Ether-A-Go-Go Potassium Channels
  • Potassium Channel Blockers