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: | r113ts | |
|---|---|---|
| Name: | CHEMBL3689388 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H22N4O/c24-18-5-1-3-14(9-18)12-23-8-2-4-17(13-23)21-16-6-7-19-15(10-16)11-20-22-19/h1,3,5-7,9-11,17,21,24H,2,4,8,12-13H2,(H,20,22) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.81 |
experimental value |
| 6.52639999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |