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: | h89ts | |
|---|---|---|
| Name: | CHEMBL3891163 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H20N4O3S2/c1-12(2)10-15-17(23-20(29-15)19-21-8-9-28-19)18(26)22-14-5-3-4-13(11-14)6-7-16(25)24-27/h3-9,11-12,27H,10H2,1-2H3,(H,22,26)(H,24,25)/b7-6+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.52 |
experimental value |
| 6.30896666666665 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |