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: | r26ts | |
|---|---|---|
| Name: | CHEMBL3689487 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H25N3/c1-3-17(13-19(4-1)18-7-8-18)15-26-12-10-21(16-26)25-23-6-2-5-20-14-24-11-9-22(20)23/h1-6,9,11,13-14,18,21,25H,7-8,10,12,15-16H2/t21-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.45 |
experimental value |
| 6.23843999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |