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: | r92ts | |
|---|---|---|
| Name: | CHEMBL3689504 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H24N4O2/c23-22(27)15-28-19-5-1-3-16(11-19)13-26-10-8-18(14-26)25-21-6-2-4-17-12-24-9-7-20(17)21/h1-7,9,11-12,18,25H,8,10,13-15H2,(H2,23,27)/t18-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.56 |
experimental value |
| 5.89517999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |