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: | h164ts | |
|---|---|---|
| Name: | CHEMBL4555936 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H28N4O5/c1-37-21-11-9-20(10-12-21)29-30-23(22-5-3-4-6-24(22)32-30)18-27(33-29)31-15-16-39-25-13-7-19(17-26(25)38-2)8-14-28(35)34-36/h3-14,17-18,32,36H,15-16H2,1-2H3,(H,31,33)(H,34,35)/b14-8+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.77 |
experimental value |
| 7.36336666666669 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |