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: | h120tr | |
|---|---|---|
| Name: | CHEMBL5169915 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H25N3O/c1-3-26-27-25(29)22-12-9-19(10-13-22)17-28-23-7-5-4-6-20(23)14-15-21-11-8-18(2)16-24(21)28/h4-16,26H,3,17H2,1-2H3,(H,27,29) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.12 |
experimental value |
| 7.13866666666663 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 7.16590163934425 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |