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: | r189tr | |
|---|---|---|
| Name: | CHEMBL3680747 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H29N5O3/c1-33-11-10-19-6-8-24(14-23(19)17-33)32-28(36)21-5-3-4-18(12-21)16-31-29(37)26-15-22-13-20(27(30)35)7-9-25(22)34(26)2/h3-9,12-15H,10-11,16-17H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.91 |
experimental value |
| 8.26975999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.8668085106383 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |