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: | h86ts | |
|---|---|---|
| Name: | CHEMBL5407960 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H17N3O5/c1-22-11-6-4-10(5-7-11)12-9-17-15(23-12)14(20)16-8-2-3-13(19)18-21/h4-7,9,21H,2-3,8H2,1H3,(H,16,20)(H,18,19) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.46 |
experimental value |
| 6.88463333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |