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: | h36tr | |
|---|---|---|
| Name: | CHEMBL3897044 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H20N4O3S2/c1-9-8-18-15(24-9)16-19-12(13(25-16)10-5-6-10)14(22)17-7-3-2-4-11(21)20-23/h8,10,23H,2-7H2,1H3,(H,17,22)(H,20,21) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.75 |
experimental value |
| 5.81976666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.95519607843137 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |