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: | r68ts | |
|---|---|---|
| Name: | CHEMBL3689449 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H29N5O2/c1-17(29)24-9-11-30-22-6-2-4-18(12-22)15-28-10-3-5-21(16-28)26-20-7-8-23-19(13-20)14-25-27-23/h2,4,6-8,12-14,21,26H,3,5,9-11,15-16H2,1H3,(H,24,29)(H,25,27) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.23 |
experimental value |
| 6.46403999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |