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: | r251ts | |
|---|---|---|
| Name: | CHEMBL3700966 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H30N6O2S2/c1-34(2)21-10-11-22-25(15-21)39-29(32-22)33-26(36)19-7-3-6-18(14-19)24-9-5-13-35(24)28(37)23-17-38-27(31-23)20-8-4-12-30-16-20/h3-4,6-8,12,14,16-17,21,24H,5,9-11,13,15H2,1-2H3,(H,32,33,36)/t21-,24+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.89 |
experimental value |
| 8.49002000000001 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |