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: | h65ts | |
|---|---|---|
| Name: | CHEMBL3287254 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H22N4O3S2/c1-2-3-6-11-13(19-16(25-11)15-18-9-10-24-15)14(22)17-8-5-4-7-12(21)20-23/h9-10,23H,2-8H2,1H3,(H,17,22)(H,20,21) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.21 |
experimental value |
| 5.57693333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |