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: | r21tr | |
|---|---|---|
| Name: | CHEMBL3689468 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H26N4O/c1-17(28)25-20-9-7-18(8-10-20)15-27-13-3-5-21(16-27)26-23-6-2-4-19-14-24-12-11-22(19)23/h2,4,6-12,14,21,26H,3,5,13,15-16H2,1H3,(H,25,28) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.43 |
experimental value |
| 5.62224999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.95815934065935 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |