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: | h158ts | |
|---|---|---|
| Name: | CHEMBL5093258 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H25N3O5S/c25-19(24-28)12-7-13-30-15-18(20(26)22-17-10-5-2-6-11-17)23-21(27)29-14-16-8-3-1-4-9-16/h1-6,8-11,18,28H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.69 |
experimental value |
| 7.53313333333332 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |