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: | r137ts | |
|---|---|---|
| Name: | CHEMBL3689446 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H26N6O/c24-23(30)15-29-9-7-17-4-3-16(10-22(17)29)13-28-8-1-2-20(14-28)26-19-5-6-21-18(11-19)12-25-27-21/h3-7,9-12,20,26H,1-2,8,13-15H2,(H2,24,30)(H,25,27)/t20-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.16 |
experimental value |
| 5.80099999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |