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: | r47ts | |
|---|---|---|
| Name: | CHEMBL3689477 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H25N3/c1-2-6-18(7-3-1)17-25-14-5-9-20(12-15-25)24-22-10-4-8-19-16-23-13-11-21(19)22/h1-4,6-8,10-11,13,16,20,24H,5,9,12,14-15,17H2 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.83 |
experimental value |
| 5.92819999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |