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: | r33tr | |
|---|---|---|
| Name: | CHEMBL3689466 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H25N3O2S/c1-28(26,27)20-9-7-17(8-10-20)15-25-13-3-5-19(16-25)24-22-6-2-4-18-14-23-12-11-21(18)22/h2,4,6-12,14,19,24H,3,5,13,15-16H2,1H3 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.59 |
experimental value |
| 5.51864 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.39287292817679 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |