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: | h68ts | |
|---|---|---|
| Name: | CHEMBL3933626 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H28N4O3S2/c1-13(2)12-14-16(22-19(28-14)18-21-10-11-27-18)17(25)20-9-7-5-3-4-6-8-15(24)23-26/h10-11,13,26H,3-9,12H2,1-2H3,(H,20,25)(H,23,24) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.24 |
experimental value |
| 5.87726666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |