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: | r188ts | |
|---|---|---|
| Name: | CHEMBL3700964 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H25ClN4O3S/c1-14(26-22(30)17-7-8-20(32-3)18(25)12-17)15-5-4-6-16(11-15)23(31)28-24-27-19-9-10-29(2)13-21(19)33-24/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,26,30)(H,27,28,31)/t14-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.89 |
experimental value |
| 7.84809333333331 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |