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: | r152ts | |
|---|---|---|
| Name: | CHEMBL3700923 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H28N10O3S/c1-37-14-12-20-22(16-37)43-29(31-20)32-27(40)19-10-5-9-18(15-19)21-11-6-13-38(21)28(41)23-24(17-7-3-2-4-8-17)39(36-33-23)26-25(30)34-42-35-26/h2-5,7-10,15,21H,6,11-14,16H2,1H3,(H2,30,34)(H,31,32,40)/t21-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.36 |
experimental value |
| 8.5692 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |