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: | r144tr | |
|---|---|---|
| Name: | CHEMBL3680798 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H26N4O3/c1-32-11-10-20-8-9-25(14-24(20)17-32)31-28(34)22-6-2-4-19(12-22)15-30-27(33)23-7-3-5-21(13-23)26-16-29-18-35-26/h2-9,12-14,16,18H,10-11,15,17H2,1H3,(H,30,33)(H,31,34) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.25 |
experimental value |
| 7.48238666666666 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.91777777777777 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |