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: | r53ts | |
|---|---|---|
| Name: | CHEMBL3689391 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H23N5/c20-19-17-11-15(8-9-18(17)22-23-19)21-16-7-4-10-24(13-16)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,21H,4,7,10,12-13H2,(H3,20,22,23) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.98 |
experimental value |
| 6.87037999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |