CAI/II-IN-12 is a potent dual inhibitor of hCAI (IC50= 7.12 μM, Ki= 9.26 μM) and hCAII (IC50= 10.62 μM, Ki= 11.72 μM). It exhibits strong affinity for the active sites of CYP17A1, hCAI, and hCAII enzymes. CAI/II-IN-12 demonstrates rapid conformational stabilization, especially in the CYP17A1 complex, and is applicable in prostate cancer treatment and glaucoma research.

CA I (human):7.12 μM

CAI/II-IN-12 (Compound 6d) demonstrates selective inhibitory activity against prostate cancer cells (DU145) with reduced toxicity to normal cells (PNT1a) at concentrations between 1-100 μM over 24 hours. When binding to CYP17A1, the compound forms a coordination bond between the carbonyl oxygen of its triazole moiety and the central iron atom in the enzyme's HEM group, indicating substantial potential. Cell Viability Assaywas conducted with DU145 and PNT1a cells at concentrations of 1 μM, 10 μM, and 100 μM for 24 hours, showing dose-dependent inhibition of viability in DU145 cells. In PNT1a cells, the IC50 value was 113.44 μM, and the selectivity index (SI) was 2.28.