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: | r146ts | |
|---|---|---|
| Name: | CHEMBL3689399 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H28N4O2/c1-16-4-5-17(11-22(16)28-10-9-27)14-26-8-2-3-20(15-26)24-19-6-7-21-18(12-19)13-23-25-21/h4-7,11-13,20,24,27H,2-3,8-10,14-15H2,1H3,(H,23,25) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.32 |
experimental value |
| 5.48179333333333 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |