Discovery of a Novel Macrocyclic ATP Citrate Lyase Inhibitor

J Chem Inf Model. 2022 Jun 27;62(12):3123-3132. doi: 10.1021/acs.jcim.2c00345. Epub 2022 Jun 9.

Abstract

ATP citrate lyase (ACLY) is an important metabolic enzyme involved in the synthesis of fatty acid and cholesterol. The inhibition of ACLY is considered as a promising therapeutic strategy for various metabolic diseases and numerous malignancies. In this study, a novel macrocyclic compound 2 has been identified as a potent ACLY inhibitor with the "ring closing" strategy for conformational restriction based on NDI-091143. It showed potent ACLY inhibitory activity and binding affinity comparable to the positive control. Furthermore, compared with the positive control (T1/2 = 3.36 min), the metabolic stability of 2 in HLMs (T1/2 = 531.22 min) was significantly improved. All of these results characterized 2 as a promising lead compound worthy of further study.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • ATP Citrate (pro-S)-Lyase* / chemistry
  • ATP Citrate (pro-S)-Lyase* / metabolism
  • Enzyme Inhibitors / pharmacology
  • Humans
  • Neoplasms* / metabolism

Substances

  • Enzyme Inhibitors
  • ATP Citrate (pro-S)-Lyase