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: | r40tr | |
|---|---|---|
| Name: | CHEMBL3689469 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H23N3O2S/c1-27(25,26)19-7-5-16(6-8-19)14-24-12-10-18(15-24)23-21-4-2-3-17-13-22-11-9-20(17)21/h2-9,11,13,18,23H,10,12,14-15H2,1H3 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.75 |
experimental value |
| 5.78754 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.85486033519552 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |