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: | h116ts | |
|---|---|---|
| Name: | CHEMBL3968415 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H22N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-7,10,23H,3-5,8-9H2,1-2H3,(H,17,21)(H,18,22) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.06 |
experimental value |
| 5.9446 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |