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: | r65ts | |
|---|---|---|
| Name: | CHEMBL373487 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H24N4/c1-15-19-12-17(9-10-20(19)23-22-15)21-18-8-5-11-24(14-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,21H,5,8,11,13-14H2,1H3,(H,22,23) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.22 |
experimental value |
| 6.91837999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |