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: | h71ts | |
|---|---|---|
| Name: | CHEMBL3909252 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H46N2O5/c1-7-31(8-2,25-17-18-26(22(3)20-25)38-21-27(34)30(4,5)6)24-15-13-23(14-16-24)29(36)32-19-11-9-10-12-28(35)33-37/h13-18,20,27,34,37H,7-12,19,21H2,1-6H3,(H,32,36)(H,33,35) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.25 |
experimental value |
| 7.16476666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |