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: | h8ts | |
|---|---|---|
| Name: | CHEMBL3943758 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H39NO5/c1-8-27(9-2,21-11-13-23(19(4)15-21)33-17-25(30)28-31)20-10-12-22(18(3)14-20)32-16-24(29)26(5,6)7/h10-15,24,29,31H,8-9,16-17H2,1-7H3,(H,28,30)/t24-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.58 |
experimental value |
| 4.61563333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |