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: | h7tr | |
|---|---|---|
| Name: | CHEMBL3960542 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H45NO6/c1-8-30(9-2,23-11-14-26(21(4)17-23)37-19-27(33)29(5,6)7)22-10-13-25(20(3)16-22)36-18-24(32)12-15-28(34)31-35/h10-11,13-14,16-17,24,27,32-33,35H,8-9,12,15,18-19H2,1-7H3,(H,31,34) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.54 |
experimental value |
| 4.71086666666665 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 4.98573913043478 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |