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: | r221ts | |
|---|---|---|
| Name: | CHEMBL3680721 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H24N10O3S/c1-35-11-10-18-19(14-35)40-26(29-18)30-24(37)17-9-5-6-15(12-17)13-28-25(38)20-21(16-7-3-2-4-8-16)36(34-31-20)23-22(27)32-39-33-23/h2-9,12H,10-11,13-14H2,1H3,(H2,27,32)(H,28,38)(H,29,30,37) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.31 |
experimental value |
| 8.58041999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |