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: | r185ts | |
|---|---|---|
| Name: | CHEMBL3689393 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H22N4O/c1-2-19(23-18-4-5-20-17(11-18)12-22-24-20)14-25(8-1)13-15-3-6-21-16(10-15)7-9-26-21/h3-7,9-12,19,23H,1-2,8,13-14H2,(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.82 |
experimental value |
| 7.30705999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |