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: | r177tr | |
|---|---|---|
| Name: | CHEMBL3238167 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H18N6/c1-4-17-5-7-22(6-1)16-11-18-10-15(20-16)12-2-3-14-13(8-12)9-19-21-14/h2-3,8-11,17H,1,4-7H2,(H,19,21) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.62 |
experimental value |
| 7.48401999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.2504891304348 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |