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: | r299ts | |
|---|---|---|
| Name: | CHEMBL3680759 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H26N6O2/c1-33-12-9-19-5-6-23(14-22(19)17-33)30-26(34)21-4-2-3-18(13-21)16-29-27(35)25-15-24(31-32-25)20-7-10-28-11-8-20/h2-8,10-11,13-15H,9,12,16-17H2,1H3,(H,29,35)(H,30,34)(H,31,32) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.66 |
experimental value |
| 7.62335999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |