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: | r11ts | |
|---|---|---|
| Name: | CHEMBL3689347 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H25N5O/c1-15(27)23-18-6-4-16(5-7-18)13-26-10-2-3-20(14-26)24-19-8-9-21-17(11-19)12-22-25-21/h4-9,11-12,20,24H,2-3,10,13-14H2,1H3,(H,22,25)(H,23,27) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.21 |
experimental value |
| 6.00904666666666 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |