A high-throughput, multiplexed assay for superfamily-wide profiling of enzyme activity

Nat Chem Biol. 2014 Aug;10(8):656-63. doi: 10.1038/nchembio.1578. Epub 2014 Jul 6.

Abstract

The selectivity of an enzyme inhibitor is a key determinant of its usefulness as a tool compound or its safety as a drug. Yet selectivity is never assessed comprehensively in the early stages of the drug discovery process, and only rarely in the later stages, because technical limitations prohibit doing otherwise. Here, we report EnPlex, an efficient, high-throughput method for simultaneously assessing inhibitor potency and specificity, and pilot its application to 96 serine hydrolases. EnPlex analysis of widely used serine hydrolase inhibitors revealed numerous previously unrecognized off-target interactions, some of which may help to explain previously confounding adverse effects. In addition, EnPlex screening of a hydrolase-directed library of boronic acid- and nitrile-containing compounds provided structure-activity relationships in both potency and selectivity dimensions from which lead candidates could be more effectively prioritized. Follow-up of a series of dipeptidyl peptidase 4 inhibitors showed that EnPlex indeed predicted efficacy and safety in animal models. These results demonstrate the feasibility and value of high-throughput, superfamily-wide selectivity profiling and suggest that such profiling can be incorporated into the earliest stages of drug discovery.

Publication types

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

MeSH terms

  • Animals
  • Boronic Acids / chemistry
  • Boronic Acids / pharmacology
  • Carbamates / pharmacology
  • Carboxylic Ester Hydrolases / antagonists & inhibitors
  • Dipeptidyl-Peptidase IV Inhibitors / pharmacology*
  • Drug Discovery
  • Enzyme Inhibitors / pharmacology*
  • Female
  • Glucose Tolerance Test
  • Glutamates / pharmacology
  • High-Throughput Screening Assays / methods*
  • Humans
  • Lipopolysaccharides / metabolism
  • Macaca fascicularis
  • Male
  • Mice, Inbred C57BL
  • Nitriles / chemistry
  • Oligopeptides / pharmacology
  • Piperazines / pharmacology
  • Proline / analogs & derivatives
  • Proline / pharmacology
  • Serine Proteases / metabolism
  • Serine Proteinase Inhibitors / pharmacology

Substances

  • ARI-2408
  • Boronic Acids
  • Carbamates
  • Dipeptidyl-Peptidase IV Inhibitors
  • Enzyme Inhibitors
  • Glutamates
  • JZL195
  • Lipopolysaccharides
  • Nitriles
  • Oligopeptides
  • Piperazines
  • Serine Proteinase Inhibitors
  • telaprevir
  • N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide
  • Proline
  • Carboxylic Ester Hydrolases
  • acyloxyacyl hydrolase
  • Serine Proteases

Associated data

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