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: | h77ts | |
|---|---|---|
| Name: | CHEMBL3287257 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H18N4O3S2/c23-13(22-25)8-4-5-9-19-16(24)14-15(12-6-2-1-3-7-12)27-18(21-14)17-20-10-11-26-17/h1-3,6-7,10-11,25H,4-5,8-9H2,(H,19,24)(H,22,23) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.33 |
experimental value |
| 5.93706666666664 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |