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: | r224ts | |
|---|---|---|
| Name: | CHEMBL3680776 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H27N5O2S/c1-18-14-22(10-12-29-18)20-6-8-21(9-7-20)26(34)30-16-19-4-3-5-23(15-19)27(35)32-28-31-24-11-13-33(2)17-25(24)36-28/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,30,34)(H,31,32,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.36 |
experimental value |
| 8.97601999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |