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: | h38ts | |
|---|---|---|
| Name: | CHEMBL3287262 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H20N4O3S2/c24-15(23-26)8-4-5-9-20-17(25)16-14(12-13-6-2-1-3-7-13)28-19(22-16)18-21-10-11-27-18/h1-3,6-7,10-11,26H,4-5,8-9,12H2,(H,20,25)(H,23,24) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.76 |
experimental value |
| 6.36383333333332 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |