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: | r110ts | |
|---|---|---|
| Name: | CHEMBL3689420 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H20Cl2N4/c20-17-5-3-13(8-18(17)21)11-25-7-1-2-16(12-25)23-15-4-6-19-14(9-15)10-22-24-19/h3-6,8-10,16,23H,1-2,7,11-12H2,(H,22,24)/t16-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.79 |
experimental value |
| 6.04059999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |