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: | h59ts | |
|---|---|---|
| Name: | CHEMBL5172950 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H17N3O2/c1-17-19-16(21)14-9-7-12(8-10-14)11-18-15(20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,18,20)(H,19,21) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.06 |
experimental value |
| 6.92636666666665 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |