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: | r34tr | |
|---|---|---|
| Name: | CHEMBL3689362 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H26N4O2/c26-10-11-27-20-6-3-16(4-7-20)14-25-9-1-2-19(15-25)23-18-5-8-21-17(12-18)13-22-24-21/h3-8,12-13,19,23,26H,1-2,9-11,14-15H2,(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.62 |
experimental value |
| 5.93784133333329 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 6.399022875817 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |