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: | r6tr | |
|---|---|---|
| Name: | CHEMBL3689359 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H28N4O/c1-16(2)27-21-8-5-17(6-9-21)14-26-11-3-4-20(15-26)24-19-7-10-22-18(12-19)13-23-25-22/h5-10,12-13,16,20,24H,3-4,11,14-15H2,1-2H3,(H,23,25) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5 |
experimental value |
| 5.35681133333333 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.93406108202443 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |