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: | r2ts | |
|---|---|---|
| Name: | CHEMBL3689355 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H29N5/c1-2-13-28(12-1)22-8-5-18(6-9-22)16-27-11-3-4-21(17-27)25-20-7-10-23-19(14-20)15-24-26-23/h5-10,14-15,21,25H,1-4,11-13,16-17H2,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.91 |
experimental value |
| 6.14957999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |