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: | r77ts | |
|---|---|---|
| Name: | CHEMBL3689506 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H30N4O3/c31-26(30-11-13-32-14-12-30)19-33-23-5-1-3-20(15-23)17-29-10-8-22(18-29)28-25-6-2-4-21-16-27-9-7-24(21)25/h1-7,9,15-16,22,28H,8,10-14,17-19H2/t22-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.42 |
experimental value |
| 6.00013999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |