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: | r17ts | |
|---|---|---|
| Name: | CHEMBL3689384 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H24N4O/c27-12-2-3-17-5-7-18(8-6-17)15-26-11-1-4-21(16-26)24-20-9-10-22-19(13-20)14-23-25-22/h5-10,13-14,21,24,27H,1,4,11-12,15-16H2,(H,23,25) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.36 |
experimental value |
| 5.85189166666665 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |