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: | r269ts | |
|---|---|---|
| Name: | CHEMBL3680696 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H24N6O2S/c1-31-9-8-21-22(15-31)34-25(29-21)30-24(33)18-6-2-4-16(10-18)12-26-23(32)19-7-3-5-17(11-19)20-13-27-28-14-20/h2-7,10-11,13-14H,8-9,12,15H2,1H3,(H,26,32)(H,27,28)(H,29,30,33) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.28 |
experimental value |
| 8.85353999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |