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: | r155ts | |
|---|---|---|
| Name: | CHEMBL3680783 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H27N5O2/c1-33-14-12-20-9-10-25(16-24(20)18-33)31-28(35)23-4-2-3-19(15-23)17-29-27(34)22-7-5-21(6-8-22)26-11-13-30-32-26/h2-11,13,15-16H,12,14,17-18H2,1H3,(H,29,34)(H,30,32)(H,31,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.4 |
experimental value |
| 8.3103133333333 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |