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: | h174tr | |
|---|---|---|
| Name: | CHEMBL4090165 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H23N5O2/c27-21(23-28)19-9-5-17(6-10-19)14-26-15-20(22-24-26)18-7-3-16(4-8-18)13-25-11-1-2-12-25/h3-10,15,28H,1-2,11-14H2,(H,23,27) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.96 |
experimental value |
| 7.66960000000002 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 7.15333333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |