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: | r305ts | |
|---|---|---|
| Name: | CHEMBL3680767 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H28N4O2/c1-34-16-13-23-9-10-28(18-27(23)20-34)33-30(36)26-4-2-3-21(17-26)19-32-29(35)25-7-5-22(6-8-25)24-11-14-31-15-12-24/h2-12,14-15,17-18H,13,16,19-20H2,1H3,(H,32,35)(H,33,36) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.71 |
experimental value |
| 8.96431999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |