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: | h175tr | |
|---|---|---|
| Name: | CHEMBL5192298 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H33N3O3/c29-23(27-31)8-2-1-5-9-28-15-21(20-6-3-4-7-22(20)28)25(30)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h3-4,6-7,15-19,24,31H,1-2,5,8-14H2,(H,26,30)(H,27,29) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.98 |
experimental value |
| 8.08033333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 8.2780198019802 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |