Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.
Compound
| ID: | h2ts | |
|---|---|---|
| Name: | CHEMBL3914611 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H35NO6/c1-5-25(6-2,21-8-10-23(18(4)12-21)32-16-24(29)26-30)20-7-9-22(17(3)11-20)31-15-19(13-27)14-28/h7-12,19,27-28,30H,5-6,13-16H2,1-4H3,(H,26,29) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.42 |
experimental value |
| 4.72303333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |