Development and optimization of piperidyl-1,2,3-triazole ureas as selective chemical probes of endocannabinoid biosynthesis

J Med Chem. 2013 Nov 14;56(21):8257-69. doi: 10.1021/jm400898x. Epub 2013 Oct 23.

Abstract

We have previously shown that 1,2,3-triazole ureas (1,2,3-TUs) act as versatile class of irreversible serine hydrolase inhibitors that can be tuned to create selective probes for diverse members of this large enzyme class, including diacylglycerol lipase-β (DAGLβ), a principal biosynthetic enzyme for the endocannabinoid 2-arachidonoylglycerol (2-AG). Here, we provide a detailed account of the discovery, synthesis, and structure-activity relationship (SAR) of (2-substituted)-piperidyl-1,2,3-TUs that selectively inactivate DAGLβ in living systems. Key to success was the use of activity-based protein profiling (ABPP) with broad-spectrum and tailored activity-based probes to guide our medicinal chemistry efforts. We also describe an expanded repertoire of DAGL-tailored activity-based probes that includes biotinylated and alkyne agents for enzyme enrichment coupled with mass spectrometry-based proteomics and assessment of proteome-wide selectivity. Our findings highlight the broad utility of 1,2,3-TUs for serine hydrolase inhibitor development and their application to create selective probes of endocannabinoid biosynthetic pathways.

Publication types

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

MeSH terms

  • Dose-Response Relationship, Drug
  • Drug Discovery*
  • Endocannabinoids / biosynthesis*
  • Endocannabinoids / chemistry
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / metabolism
  • Enzyme Inhibitors / pharmacology*
  • Humans
  • Lipoprotein Lipase / antagonists & inhibitors
  • Lipoprotein Lipase / metabolism
  • Molecular Structure
  • Piperidines / chemistry
  • Piperidines / metabolism
  • Piperidines / pharmacology*
  • Structure-Activity Relationship
  • Triazoles / chemistry
  • Triazoles / metabolism
  • Triazoles / pharmacology*
  • Urea / analogs & derivatives
  • Urea / chemistry
  • Urea / pharmacology*

Substances

  • Endocannabinoids
  • Enzyme Inhibitors
  • Piperidines
  • Triazoles
  • Urea
  • DAGLB protein, human
  • Lipoprotein Lipase