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: | r71ts | |
|---|---|---|
| Name: | CHEMBL3689494 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H20ClN3/c21-17-6-4-15(5-7-17)13-24-11-9-18(14-24)23-20-3-1-2-16-12-22-10-8-19(16)20/h1-8,10,12,18,23H,9,11,13-14H2/t18-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.27 |
experimental value |
| 6.60325999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |