Synergistic Effects of Stereochemistry and Appendages on the Performance Diversity of a Collection of Synthetic Compounds

J Am Chem Soc. 2018 Sep 19;140(37):11784-11790. doi: 10.1021/jacs.8b07319. Epub 2018 Sep 6.

Abstract

Target- and phenotype-agnostic assessments of biological activity have emerged as viable strategies for prioritizing scaffolds, structural features, and synthetic pathways in screening sets, with the goal of increasing performance diversity. Here, we describe the synthesis of a small library of functionalized stereoisomeric azetidines and its biological annotation by "cell painting," a multiplexed, high-content imaging assay capable of measuring many hundreds of compound-induced changes in cell morphology in a quantitative and unbiased fashion. Using this approach, we systematically compare the degrees to which a core scaffold's biological activity, inferred from its effects on cell morphology, is affected by variations in stereochemistry and appendages. We show that stereoisomerism and appendage diversification can produce effects of similar magnitude, and that the concurrent use of these strategies results in a broader sampling of biological activity.

Publication types

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

MeSH terms

  • Azetidines / chemical synthesis
  • Azetidines / chemistry*
  • Cell Line, Tumor
  • Humans
  • Molecular Conformation
  • Optical Imaging
  • Small Molecule Libraries / chemical synthesis
  • Small Molecule Libraries / chemistry*
  • Stereoisomerism

Substances

  • Azetidines
  • Small Molecule Libraries