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: | h170ts | |
|---|---|---|
| Name: | CHEMBL4468802 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H37NO8/c1-19(27(31)21-17-24(34-3)28(36-5)25(18-21)35-4)15-20-12-13-22(33-2)23(16-20)37-14-10-8-6-7-9-11-26(30)29-32/h12-13,15-18,32H,6-11,14H2,1-5H3,(H,29,30)/b19-15+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.87 |
experimental value |
| 7.44779999999998 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |