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: | r74ts | |
|---|---|---|
| Name: | CHEMBL3689396 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H23N5O/c21-20(26)15-4-1-3-14(9-15)12-25-8-2-5-18(13-25)23-17-6-7-19-16(10-17)11-22-24-19/h1,3-4,6-7,9-11,18,23H,2,5,8,12-13H2,(H2,21,26)(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.33 |
experimental value |
| 6.08435999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |