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: | r13tr | |
|---|---|---|
| Name: | CHEMBL3689467 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H22N4/c23-13-17-4-1-5-18(12-17)15-26-11-3-7-20(16-26)25-22-8-2-6-19-14-24-10-9-21(19)22/h1-2,4-6,8-10,12,14,20,25H,3,7,11,15-16H2 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.24 |
experimental value |
| 5.69249999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 6.41838541666666 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |