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: | r125ts | |
|---|---|---|
| Name: | CHEMBL3689375 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H26N4/c1-2-16-5-7-17(8-6-16)14-25-11-3-4-20(15-25)23-19-9-10-21-18(12-19)13-22-24-21/h5-10,12-13,20,23H,2-4,11,14-15H2,1H3,(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.06 |
experimental value |
| 6.45381999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |