SCHEMBL7562664

SCHEMBL7562664 is a multi-target small molecule identified through *in silico* screening and molecular dynamics simulations as a potential therapeutic for drug-resistant breast cancer. Referred to as a "golden ligand" in literature, it exhibits a unique polypharmacological profile, acting as an antagonist for aromatase, estrogen receptor alpha (ERα), human epidermal growth factor receptor 2 (HER2), and poly(ADP-ribose) polymerase 10 (PARP10). Additionally, it functions as an agonist for the melatonin receptor 2 (MT2) and the stimulator of interferon genes (STING) protein. The compound is designed for local therapy, potentially utilizing 3D scaffolds to optimize delivery and minimize systemic toxicity. Its discovery involved extensive computational modeling, including MM-GBSA and PBSA binding free energy calculations, which demonstrated high stability and favorable binding dynamics across its multiple targets.

Other names

golden ligand