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: | h44ts | |
|---|---|---|
| Name: | CHEMBL3287021 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H14N4O3S2/c17-10(16-19)3-1-2-4-13-11(18)8-6-21-12(15-8)9-5-20-7-14-9/h5-7,19H,1-4H2,(H,13,18)(H,16,17) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.88 |
experimental value |
| 6.04926666666668 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |