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: | r29ts | |
|---|---|---|
| Name: | CHEMBL3689354 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H24N6/c1-2-20(25-19-5-8-22-18(12-19)13-24-26-22)15-27(10-1)14-17-3-6-21(7-4-17)28-11-9-23-16-28/h3-9,11-13,16,20,25H,1-2,10,14-15H2,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.55 |
experimental value |
| 6.40691999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |