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: | r3tr | |
|---|---|---|
| Name: | CHEMBL3689356 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H29N5O/c1-2-21(25-20-5-8-23-19(14-20)15-24-26-23)17-27(9-1)16-18-3-6-22(7-4-18)28-10-12-29-13-11-28/h3-8,14-15,21,25H,1-2,9-13,16-17H2,(H,24,26) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.91 |
experimental value |
| 5.20407999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.67583333333333 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |