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: | h4tr | |
|---|---|---|
| Name: | CHEMBL3895630 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H35NO5/c1-7-25(8-2,19-9-11-21(17(3)13-19)30-15-23(27)26-29)20-10-12-22(18(4)14-20)31-16-24(5,6)28/h9-14,28-29H,7-8,15-16H2,1-6H3,(H,26,27) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.48 |
experimental value |
| 4.75493333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.18495726495726 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |