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: | r38ts | |
|---|---|---|
| Name: | CHEMBL3689374 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H27N5/c1-25(2)20-8-5-16(6-9-20)14-26-11-3-4-19(15-26)23-18-7-10-21-17(12-18)13-22-24-21/h5-10,12-13,19,23H,3-4,11,14-15H2,1-2H3,(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.71 |
experimental value |
| 6.442985 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |