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: | h212ts | |
|---|---|---|
| Name: | CHEMBL5174843 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H33N3O3/c27-22(25-29)15-7-3-4-10-16-26-17-20(19-13-8-9-14-21(19)26)23(28)24-18-11-5-1-2-6-12-18/h8-9,13-14,17-18,29H,1-7,10-12,15-16H2,(H,24,28)(H,25,27) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.68 |
experimental value |
| 8.37540000000002 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |