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: | h185ts | |
|---|---|---|
| Name: | CHEMBL4077645 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H14N2O5/c22-16-10-15(18(24)14-4-2-1-3-13(14)16)20-17(23)9-11-5-7-12(8-6-11)19(25)21-26/h1-8,10,26H,9H2,(H,20,23)(H,21,25) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.22 |
experimental value |
| 6.49289999999998 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |