Virtual Fragment Screening Identification of a Quinoline‐5,8‐dicarboxylic Acid Derivative as a Selective JMJD3 Inhibitor,ChemMedChem

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Virtual Fragment Screening Identification of a Quinoline‐5,8‐dicarboxylic Acid Derivative as a Selective JMJD3 Inhibitor
ChemMedChem ( IF 3.6 ) Pub Date : 2018-05-22 , DOI: 10.1002/cmdc.201800198
Assunta Giordano _{1,

2} , Federica Del Gaudio _{2,

3,

4} , Catrine Johansson ₅ , Raffaele Riccio ₂ , Udo Oppermann _{5,

6} , Simone Di Micco ₂

Affiliation

The quinoline‐5,8 dicarboxylic acid scaffold has been identified by a fragment‐based approach as new potential lead compound for the development of JMJD3 inhibitors. Among them, 3‐(2,4‐dimethoxypyrimidin‐5‐yl)quinoline‐5,8‐dicarboxylic acid (compound 3) shows low micromolar inhibitory activity against Jumonji domain‐containing protein 3 (JMJD3). The experimental evaluation of inhibitory activity against seven related isoforms of JMJD3 highlighted an unprecedented selectivity toward the biological target of interest.

中文翻译：

作为选择性 JMJD3 抑制剂的喹啉-5,8-二羧酸衍生物的虚拟片段筛选鉴定

喹啉-5,8 二羧酸支架已通过基于片段的方法确定为开发 JMJD3 抑制剂的新的潜在先导化合物。其中，3-(2,4-二甲氧基嘧啶-5-基)喹啉-5,8-二羧酸（化合物3 ）对含有Jumonji结构域的蛋白3（JMJD3）表现出低微摩尔抑制活性。对 JMJD3 七种相关异构体的抑制活性的实验评估强调了对感兴趣的生物靶标的前所未有的选择性。

更新日期：2018-05-22

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