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: | r252tr | |
|---|---|---|
| Name: | CHEMBL3680746 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H27N5O2S/c1-18-25(36-28(31-18)21-8-11-29-12-9-21)27(35)30-16-19-4-3-5-22(14-19)26(34)32-24-7-6-20-10-13-33(2)17-23(20)15-24/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,30,35)(H,32,34) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.9 |
experimental value |
| 8.91076 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.92939890710383 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |