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: | r161ts | |
|---|---|---|
| Name: | CHEMBL3680802 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H27N5O2/c1-32-12-10-20-8-9-24(15-23(20)18-32)31-27(34)21-5-2-4-19(14-21)17-30-28(35)33-13-11-25-22(16-29)6-3-7-26(25)33/h2-9,14-15H,10-13,17-18H2,1H3,(H,30,35)(H,31,34) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.47 |
experimental value |
| 7.90965999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |