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: | h74ts | |
|---|---|---|
| Name: | CHEMBL3930328 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H22N4O3S2/c26-16(25-28)8-4-5-11-22-19(27)17-18(14-9-10-14)30-21(24-17)20-23-12-15(29-20)13-6-2-1-3-7-13/h1-3,6-7,12,14,28H,4-5,8-11H2,(H,22,27)(H,25,26) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.31 |
experimental value |
| 6.10646666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |