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: | r98ts | |
|---|---|---|
| Name: | CHEMBL3689407 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H24N4/c1-15-4-2-5-16(10-15)13-24-9-3-6-19(14-24)22-18-7-8-20-17(11-18)12-21-23-20/h2,4-5,7-8,10-12,19,22H,3,6,9,13-14H2,1H3,(H,21,23) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.63 |
experimental value |
| 6.91137999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |