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: | h160tr | |
|---|---|---|
| Name: | CHEMBL5088034 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H27N3O5S/c29-23(28-32)14-7-15-34-17-22(27-25(31)33-16-18-8-2-1-3-9-18)24(30)26-21-13-6-11-19-10-4-5-12-20(19)21/h1-6,8-13,22,32H,7,14-17H2,(H,26,30)(H,27,31)(H,28,29)/t22-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.71 |
experimental value |
| 7.38103333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 6.76105769230769 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |