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: | r8ts | |
|---|---|---|
| Name: | CHEMBL3689410 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H25F3N4O/c27-26(28,29)20-5-2-8-24(14-20)34-23-7-1-4-18(12-23)16-33-11-3-6-22(17-33)31-21-9-10-25-19(13-21)15-30-32-25/h1-2,4-5,7-10,12-15,22,31H,3,6,11,16-17H2,(H,30,32) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.17 |
experimental value |
| 6.12023999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |