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: | h182ts | |
|---|---|---|
| Name: | CHEMBL5434626 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H23N3O5/c1-25-14-9-6-5-8-13(14)15-12-20-18(26-15)17(23)19-11-7-3-2-4-10-16(22)21-24/h5-6,8-9,12,24H,2-4,7,10-11H2,1H3,(H,19,23)(H,21,22) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.13 |
experimental value |
| 8.04339999999998 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |