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: | r138tr | |
|---|---|---|
| Name: | CHEMBL3238164 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H31N7O2/c1-17(30)24-14-19(31)16-27-10-12-29(13-11-27)22-21(28-8-2-3-9-28)25-15-20(26-22)18-4-6-23-7-5-18/h4-7,15,19,31H,2-3,8-14,16H2,1H3,(H,24,30) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.17 |
experimental value |
| 7.09094000000001 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 6.96934010152282 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |