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: | r101ts | |
|---|---|---|
| Name: | CHEMBL3689404 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H21F3N4/c21-20(22,23)16-4-1-3-14(9-16)12-27-8-2-5-18(13-27)25-17-6-7-19-15(10-17)11-24-26-19/h1,3-4,6-7,9-11,18,25H,2,5,8,12-13H2,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.65 |
experimental value |
| 6.21591666666666 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |