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: | r272ts | |
|---|---|---|
| Name: | CHEMBL3680727 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H27N5O3/c1-33-10-9-18-7-8-23(12-22(18)16-33)31-27(35)21-4-2-3-17(11-21)15-30-28(36)25-13-19-5-6-20(26(29)34)14-24(19)32-25/h2-8,11-14,32H,9-10,15-16H2,1H3,(H2,29,34)(H,30,36)(H,31,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.35 |
experimental value |
| 8.90182000000003 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |