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: | h9tr | |
|---|---|---|
| Name: | CHEMBL3968125 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H39NO4S/c1-8-26(9-2,23-15-18(4)21(32-23)12-13-24(29)27-30)19-10-11-20(17(3)14-19)31-16-22(28)25(5,6)7/h10-11,14-15,22,28,30H,8-9,12-13,16H2,1-7H3,(H,27,29) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.6 |
experimental value |
| 5.49786666666665 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 7.2936 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |