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: | r197ts | |
|---|---|---|
| Name: | CHEMBL3680717 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H27N5O2/c1-32-13-11-21-5-8-25(16-24(21)18-32)31-28(35)23-4-2-3-20(15-23)17-30-27(34)22-6-9-26(10-7-22)33-14-12-29-19-33/h2-10,12,14-16,19H,11,13,17-18H2,1H3,(H,30,34)(H,31,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8 |
experimental value |
| 7.8720033333333 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |