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: | h125ts | |
|---|---|---|
| Name: | CHEMBL5191436 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H20N4OS/c1-2-23-24-21(26)16-11-9-15(10-12-16)14-25-17-6-3-4-7-18(17)27-19-8-5-13-22-20(19)25/h3-13,23H,2,14H2,1H3,(H,24,26) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.21 |
experimental value |
| 6.91756666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |