Exploring the chemical space of functionalized [1,2,4]triazolo[4,3-a]quinoxaline-based compounds targeting the bromodomain of BRD9

Erica Gazzillo,Martina Pierri,Ester Colarusso,Maria Giovanna Chini,Maria Grazia Ferraro,Marialuisa Piccolo,Carlo Irace,Ines Bruno,Giuseppe Bifulco,Stefania Terracciano,Gianluigi Lauro

Bioorganic Chemistry（2023）

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摘要

•Six new BRD9 binders featuring high affinity were identified.•SAR profile for new BRD9 binders was defined.•24 and 36 were the most active and selective BRD9/BRPF1 binders.•24 and 36 showed anti-leukaemia effect in preclinical bioscreens.•Optimization of BRD9 3D structure-based pharmacophore model was performed.

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关键词

Cancer, Bromodomains, Epigenetics, Virtual screening, Triazoloquinoxaline derivatives, 3D pharmacophore models

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