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: | r22tr | |
|---|---|---|
| Name: | CHEMBL3689357 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H30N4/c1-17(2)12-18-5-7-19(8-6-18)15-27-11-3-4-22(16-27)25-21-9-10-23-20(13-21)14-24-26-23/h5-10,13-14,17,22,25H,3-4,11-12,15-16H2,1-2H3,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.44 |
experimental value |
| 5.48257000000001 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.5595786516854 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |