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: | r194ts | |
|---|---|---|
| Name: | CHEMBL3680763 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H24N6O2S/c1-31-9-8-20-23(15-31)35-26(29-20)30-24(33)18-5-3-4-17(11-18)14-28-25(34)22-12-19-10-16(13-27)6-7-21(19)32(22)2/h3-7,10-12H,8-9,14-15H2,1-2H3,(H,28,34)(H,29,30,33) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.96 |
experimental value |
| 7.81821999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |