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: | r0tr | |
|---|---|---|
| Name: | CHEMBL3689476 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H27N3S/c1-3-19-15-25-13-12-23(19)24(5-1)26-20-4-2-14-27(17-20)16-18-6-8-21(9-7-18)28-22-10-11-22/h1,3,5-9,12-13,15,20,22,26H,2,4,10-11,14,16-17H2 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.83 |
experimental value |
| 5.21701999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.88743169398907 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |