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: | r59ts | |
|---|---|---|
| Name: | CHEMBL3689451 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H28N4O3/c27-14-20(28)15-29-21-5-1-3-16(9-21)12-26-8-2-4-19(13-26)24-18-6-7-22-17(10-18)11-23-25-22/h1,3,5-7,9-11,19-20,24,27-28H,2,4,8,12-15H2,(H,23,25)/t19-,20+/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.17 |
experimental value |
| 6.37478000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |