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: | h21tr | |
|---|---|---|
| Name: | CHEMBL3951849 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H45NO5/c1-8-30(9-2,24-14-16-26(22(4)19-24)36-20-27(32)29(5,6)7)23-13-15-25(21(3)18-23)35-17-11-10-12-28(33)31-34/h13-16,18-19,27,32,34H,8-12,17,20H2,1-7H3,(H,31,33) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.3 |
experimental value |
| 5.27836666666664 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.24256637168141 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |