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: | r267tr | |
|---|---|---|
| Name: | CHEMBL3680739 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H25N5O2/c1-33-10-9-20-6-7-24(13-23(20)17-33)31-27(34)21-4-2-3-19(12-21)16-30-28(35)26-14-22-11-18(15-29)5-8-25(22)32-26/h2-8,11-14,32H,9-10,16-17H2,1H3,(H,30,35)(H,31,34) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.24 |
experimental value |
| 8.94835999999992 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.45178378378378 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |