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: | h206ts | |
|---|---|---|
| Name: | CHEMBL5180263 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H34N4O3/c30-22(28-32)9-3-1-2-6-10-29-21-8-5-4-7-20(21)24(27-29)25(31)26-23-18-12-16-11-17(14-18)15-19(23)13-16/h4-5,7-8,16-19,23,32H,1-3,6,9-15H2,(H,26,31)(H,28,30) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.56 |
experimental value |
| 7.87293333333336 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |