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: | h203ts | |
|---|---|---|
| Name: | CHEMBL5432886 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H21N3O3S/c21-15(20-23)10-6-1-2-7-11-18-16(22)17-19-12-14(24-17)13-8-4-3-5-9-13/h3-5,8-9,12,23H,1-2,6-7,10-11H2,(H,18,22)(H,20,21) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.43 |
experimental value |
| 8.29626666666668 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |