ChemMedChem | Insilico’s breakthrough in cancer therapy: Discovering selective PKMYT1 inhibitors via sulfur-lone pair interactions Peer-Reviewed Publication
Insilico Medicine's AI-powered platform Chemistry42 designed novel PKMYT1 inhibitors with high potency and selectivity for treating aggressive cancers. Compound A4 and its active enantiomer A4-ent1 showed promising properties, including high activity and over 100-fold selectivity against the sub-family kinase WEE1.
Insilico Medicine's research on PKMYT1 inhibitors for cancer therapy was published in ChemMedChem. The team used their AI-powered generative chemistry platform, Chemistry42, to design novel small molecular inhibitors and selective PROTACs. They exploited noncovalent sulfur-lone pair interactions to achieve high potency and selectivity. Compound A4 and its enantiomer A4-ent1 exhibited high activity and selectivity against PKMYT1, with IC50 = 2.2 nM and over 100-fold selectivity against WEE1. A4 showed significant anti-tumor potency in CCNE1-amplified cancer cell lines and improved physicochemical properties compared to existing leads. The discovery highlights the potential of underutilized molecular forces in rational molecular design.
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