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: | r236ts | |
|---|---|---|
| Name: | CHEMBL3680711 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H22N6O2S2/c25-17-4-5-18-20(11-17)34-24(29-18)30-21(31)16-3-1-2-14(10-16)12-27-22(32)19-13-33-23(28-19)15-6-8-26-9-7-15/h1-3,6-10,13,17H,4-5,11-12,25H2,(H,27,32)(H,29,30,31)/t17-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.64 |
experimental value |
| 8.12186666666662 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |