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: | r9tr | |
|---|---|---|
| Name: | CHEMBL3689371 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)26-14-18-6-8-19(9-7-18)16-30-12-4-5-22(17-30)28-21-10-11-23-20(13-21)15-27-29-23/h6-11,13,15,22,28H,4-5,12,14,16-17H2,1-3H3,(H,26,31)(H,27,29) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.18 |
experimental value |
| 5.63717999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 6.55704819277108 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |