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: | h56ts | |
|---|---|---|
| Name: | CHEMBL3287252 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H18N4O3S2/c1-2-9-11(17-14(23-9)13-16-7-8-22-13)12(20)15-6-4-3-5-10(19)18-21/h7-8,21H,2-6H2,1H3,(H,15,20)(H,18,19) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.03 |
experimental value |
| 5.65950000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |