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: | h137ts | |
|---|---|---|
| Name: | CHEMBL5401609 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H19N3O3S/c20-14(19-22)9-5-2-6-10-17-15(21)16-18-11-13(23-16)12-7-3-1-4-8-12/h1,3-4,7-8,11,22H,2,5-6,9-10H2,(H,17,21)(H,19,20) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.33 |
experimental value |
| 7.22213333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |