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: | h35ts | |
|---|---|---|
| Name: | CHEMBL3976623 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H26N4O3S2/c25-15(24-27)8-4-5-11-21-18(26)16-17(12-9-10-12)29-20(23-16)19-22-13-6-2-1-3-7-14(13)28-19/h12,27H,1-11H2,(H,21,26)(H,24,25) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.74 |
experimental value |
| 5.80289999999999 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |