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: | r23ts | |
|---|---|---|
| Name: | CHEMBL3689457 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H25N5O2/c29-23(30)15-28-9-7-17-10-16(3-6-22(17)28)13-27-8-1-2-20(14-27)25-19-4-5-21-18(11-19)12-24-26-21/h3-7,9-12,20,25H,1-2,8,13-15H2,(H,24,26)(H,29,30) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.44 |
experimental value |
| 5.86823999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |