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: | r260ts | |
|---|---|---|
| Name: | CHEMBL3700924 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H32N6O2S/c1-2-13-31-22-11-12-24-26(17-22)38-28(33-24)34-27(36)21-8-4-7-20(16-21)25-10-5-14-35(25)29(37)32-23-9-3-6-19(15-23)18-30/h3-4,6-9,15-16,22,25,31H,2,5,10-14,17H2,1H3,(H,32,37)(H,33,34,36)/t22-,25+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.1 |
experimental value |
| 9.07397999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |