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: | r248ts | |
|---|---|---|
| Name: | CHEMBL3680801 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H29N5O2/c1-20-30-13-15-34(20)27-10-7-23(8-11-27)28(35)31-18-21-4-3-5-24(16-21)29(36)32-26-9-6-22-12-14-33(2)19-25(22)17-26/h3-11,13,15-17H,12,14,18-19H2,1-2H3,(H,31,35)(H,32,36) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.8 |
experimental value |
| 8.65061999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |