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: | r215ts | |
|---|---|---|
| Name: | CHEMBL3700982 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H36N4O5S/c1-38-26-11-8-22(18-27(26)39-2)30(37)35-12-4-7-25(35)20-5-3-6-21(17-20)29(36)33-31-32-24-10-9-23(19-28(24)41-31)34-13-15-40-16-14-34/h3,5-6,8,11,17-18,23,25H,4,7,9-10,12-16,19H2,1-2H3,(H,32,33,36)/t23-,25+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.17 |
experimental value |
| 8.21703999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |