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: | r56ts | |
|---|---|---|
| Name: | CHEMBL3689496 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H25N3O2/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2/t19-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.14 |
experimental value |
| 6.045564 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |