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: | r158ts | |
|---|---|---|
| Name: | CHEMBL3680703 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H22N6O2S2/c1-30-10-7-18-20(13-30)34-24(28-18)29-21(31)17-4-2-3-15(11-17)12-26-22(32)19-14-33-23(27-19)16-5-8-25-9-6-16/h2-6,8-9,11,14H,7,10,12-13H2,1H3,(H,26,32)(H,28,29,31) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.43 |
experimental value |
| 8.15816666666662 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |