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: | r32ts | |
|---|---|---|
| Name: | CHEMBL3689464 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H26N4O2/c26-10-11-27-20-3-1-2-16(12-20)15-25-8-6-18(7-9-25)23-19-4-5-21-17(13-19)14-22-24-21/h1-5,12-14,18,23,26H,6-11,15H2,(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.57 |
experimental value |
| 6.36612433333333 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |