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: | r122ts | |
|---|---|---|
| Name: | CHEMBL3689443 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H29N5O/c29-11-10-28-9-7-18-4-3-17(12-23(18)28)15-27-8-1-2-21(16-27)25-20-5-6-22-19(13-20)14-24-26-22/h3-6,12-14,21,25,29H,1-2,7-11,15-16H2,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.97 |
experimental value |
| 5.83083999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |