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: | h98ts | |
|---|---|---|
| Name: | CHEMBL5181667 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H27N3O2/c1-3-5-15-24(21(26)19-9-7-6-8-10-19)16-17-11-13-18(14-12-17)20(25)23-22-4-2/h6-14,22H,3-5,15-16H2,1-2H3,(H,23,25) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.72 |
experimental value |
| 7.33823333333332 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |