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: | r147tr | |
|---|---|---|
| Name: | CHEMBL590810 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.32 |
experimental value |
| 7.43798000000004 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.63886486486486 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |