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: | r131ts | |
|---|---|---|
| Name: | CHEMBL3689470 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H21N3/c1-2-5-16(6-3-1)14-23-12-10-18(15-23)22-20-8-4-7-17-13-21-11-9-19(17)20/h1-9,11,13,18,22H,10,12,14-15H2 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.13 |
experimental value |
| 6.94953999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |