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: | r44ts | |
|---|---|---|
| Name: | CHEMBL3689353 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H26N4/c1-2-5-20(6-3-1)21-10-8-19(9-11-21)17-29-14-4-7-24(18-29)27-23-12-13-25-22(15-23)16-26-28-25/h1-3,5-6,8-13,15-16,24,27H,4,7,14,17-18H2,(H,26,28) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.79 |
experimental value |
| 5.44813999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |