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: | r116ts | |
|---|---|---|
| Name: | CHEMBL597127 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H31N3O4/c1-30-21-9-8-20(14-22(21)31-2)24(29)27-16-18-5-3-7-19(13-18)23(28)26-12-10-17-6-4-11-25-15-17/h3,5,7-9,13-14,17,25H,4,6,10-12,15-16H2,1-2H3,(H,26,28)(H,27,29) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.85 |
experimental value |
| 7.2087 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |