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Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors.
ACS Medicinal Chemistry Letters ( IF 3.5 ) Pub Date : 2019-12-27 , DOI: 10.1021/acsmedchemlett.9b00493 Dai-Shi Su 1 , Junya Qu 1 , Mark Schulz 1 , Chuck W Blackledge 1 , Hongyi Yu 1 , Jenny Zeng 1 , Joelle Burgess 1 , Alexander Reif 1 , Melissa Stern 1 , Raman Nagarajan 1 , Melissa Baker Pappalardi 1 , Kristen Wong 1 , Alan P Graves 1 , William Bonnette 1 , Liping Wang 1 , Patricia Elkins 1 , Beth Knapp-Reed 1 , Jeffrey D Carson 1 , Charles McHugh 1 , Helai Mohammad 1 , Ryan Kruger 1 , Juan Luengo 1 , Dirk A Heerding 1 , Caretha L Creasy 1
ACS Medicinal Chemistry Letters ( IF 3.5 ) Pub Date : 2019-12-27 , DOI: 10.1021/acsmedchemlett.9b00493 Dai-Shi Su 1 , Junya Qu 1 , Mark Schulz 1 , Chuck W Blackledge 1 , Hongyi Yu 1 , Jenny Zeng 1 , Joelle Burgess 1 , Alexander Reif 1 , Melissa Stern 1 , Raman Nagarajan 1 , Melissa Baker Pappalardi 1 , Kristen Wong 1 , Alan P Graves 1 , William Bonnette 1 , Liping Wang 1 , Patricia Elkins 1 , Beth Knapp-Reed 1 , Jeffrey D Carson 1 , Charles McHugh 1 , Helai Mohammad 1 , Ryan Kruger 1 , Juan Luengo 1 , Dirk A Heerding 1 , Caretha L Creasy 1
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We report herein the discovery of isoxazole amides as potent and selective SET and MYND Domain-Containing Protein 3 (SMYD3) inhibitors. Elucidation of the structure-activity relationship of the high-throughput screening (HTS) lead compound 1 provided potent and selective SMYD3 inhibitors. The SAR optimization, cocrystal structures of small molecules with SMYD3, and mode of inhibition (MOI) characterization of compounds are described. The synthesis and biological and pharmacokinetic profiles of compounds are also presented.
中文翻译：
发现作为有效和选择性SMYD3抑制剂的异恶唑酰胺。
我们在此报告了异恶唑酰胺作为有效和选择性SET和MYND含域蛋白3（SMYD3）抑制剂的发现。高通量筛选（HTS）铅化合物1的结构活性关系的阐明提供了有效的和选择性的SMYD3抑制剂。描述了SAR优化，具有SMYD3的小分子的共晶体结构以及化合物的抑制模式（MOI）表征。还介绍了化合物的合成，生物学和药代动力学特性。
更新日期：2020-01-07
中文翻译：
发现作为有效和选择性SMYD3抑制剂的异恶唑酰胺。
我们在此报告了异恶唑酰胺作为有效和选择性SET和MYND含域蛋白3（SMYD3）抑制剂的发现。高通量筛选（HTS）铅化合物1的结构活性关系的阐明提供了有效的和选择性的SMYD3抑制剂。描述了SAR优化，具有SMYD3的小分子的共晶体结构以及化合物的抑制模式（MOI）表征。还介绍了化合物的合成，生物学和药代动力学特性。
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