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: | r10tr | |
|---|---|---|
| Name: | CHEMBL3689386 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H26N4/c1-2-23(26-22-11-12-24-21(14-22)15-25-27-24)17-28(13-1)16-20-9-7-19(8-10-20)6-5-18-3-4-18/h7-12,14-15,18,23,26H,1-4,13,16-17H2,(H,25,27) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.19 |
experimental value |
| 5.35832000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.63765957446808 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |