As the number of compounds tested against epigenetic targets grows, exploration of the possible associations in chemical space among these targets could lead to the identification of new drugs or new designs of epipolypharmacological molecules. Thus, here we review compound–epitarget associations of public databases. Specifically, we explore the structure–multitarget activity relationships and diversity of over 7000 compounds tested against 52 epigenetic-related targets. We found that, whereas inhibitors of histone deacetylases and other epigenetic targets are clustered in the chemical space, the chemical space of inhibitors of different DNA methyltransferases (DNMTs) did not overlap, indicating DNMT selectivity. These and other compound–epitarget relationships discussed here could be useful for both drug repurposing and the rational design of epipolypharmacological compounds.

随着针对表观遗传学靶标测试的化合物数量的增加，对这些靶标之间化学空间可能联系的探索可能导致鉴定新药或表观药理学分子的新设计。因此，在这里，我们回顾了公共数据库的复合目标目标关联。具体而言，我们探索了针对52种表观遗传相关靶标测试的7000多种化合物的结构与多靶标活性之间的关系和多样性。我们发现，虽然组蛋白脱乙酰基酶和其他表观遗传学目标的抑制剂聚集在化学空间中，但不同DNA甲基转移酶（DNMT）抑制剂的化学空间没有重叠，表明DNMT的选择性。