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: | h5ts | |
|---|---|---|
| Name: | CHEMBL3950790 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H39NO5/c1-7-26(30,8-2)18-33-24-14-12-22(16-20(24)6)27(9-3,10-4)21-11-13-23(19(5)15-21)32-17-25(29)28-31/h11-16,30-31H,7-10,17-18H2,1-6H3,(H,28,29) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.5 |
experimental value |
| 4.60863333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |