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: | r5ts | |
|---|---|---|
| Name: | CHEMBL3689385 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H26N4O/c28-13-2-1-4-18-6-8-19(9-7-18)16-27-12-3-5-22(17-27)25-21-10-11-23-20(14-21)15-24-26-23/h6-11,14-15,22,25,28H,2-3,5,12-13,16-17H2,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.93 |
experimental value |
| 5.88845999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |