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: | h80ts | |
|---|---|---|
| Name: | CHEMBL5195924 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H25N3O3/c1-3-27-28-26(31)20-6-4-18(5-7-20)17-29-15-14-21-16-22(10-13-24(21)29)25(30)19-8-11-23(32-2)12-9-19/h4-16,27H,3,17H2,1-2H3,(H,28,31) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.35 |
experimental value |
| 7.27393333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |