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: | r35ts | |
|---|---|---|
| Name: | CHEMBL3689349 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H19N5/c20-10-14-2-1-3-15(8-14)12-24-7-6-18(13-24)22-17-4-5-19-16(9-17)11-21-23-19/h1-5,8-9,11,18,22H,6-7,12-13H2,(H,21,23) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.64 |
experimental value |
| 7.23137999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |