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: | r20ts | |
|---|---|---|
| Name: | CHEMBL3689475 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H27N3/c1-4-18(14-20(5-1)19-9-10-19)16-27-13-3-7-22(17-27)26-24-8-2-6-21-15-25-12-11-23(21)24/h1-2,4-6,8,11-12,14-15,19,22,26H,3,7,9-10,13,16-17H2 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.39 |
experimental value |
| 6.27907999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |