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: | r164ts | |
|---|---|---|
| Name: | CHEMBL3704388 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H24F3N5O3S/c27-26(28,29)10-11-31-20-8-9-21-22(13-20)38-24(33-21)34-23(35)18-3-1-2-17(12-18)15-37-25(36)32-19-6-4-16(14-30)5-7-19/h1-7,12,20,31H,8-11,13,15H2,(H,32,36)(H,33,34,35)/t20-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.5 |
experimental value |
| 7.87380000000004 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |