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: | h167ts | |
|---|---|---|
| Name: | CHEMBL5417760 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H23N3O3S/c1-13-7-9-14(10-8-13)15-12-20-18(25-15)17(23)19-11-5-3-2-4-6-16(22)21-24/h7-10,12,24H,2-6,11H2,1H3,(H,19,23)(H,21,22) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.83 |
experimental value |
| 8.31646666666668 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |