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: | h209ts | |
|---|---|---|
| Name: | CHEMBL5169341 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H35N3O3/c30-24(28-32)9-3-1-2-6-10-29-22-8-5-4-7-19(22)16-23(29)26(31)27-25-20-12-17-11-18(14-20)15-21(25)13-17/h4-5,7-8,16-18,20-21,25,32H,1-3,6,9-15H2,(H,27,31)(H,28,30) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.61 |
experimental value |
| 8.29113333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |