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: | r209ts | |
|---|---|---|
| Name: | CHEMBL3704373 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H32N6O3S2/c38-28(35-31-34-24-7-6-23(18-27(24)42-31)36-13-15-40-16-14-36)22-4-1-3-21(17-22)26-5-2-12-37(26)30(39)25-19-41-29(33-25)20-8-10-32-11-9-20/h1,3-4,8-11,17,19,23,26H,2,5-7,12-16,18H2,(H,34,35,38)/t23-,26+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.1 |
experimental value |
| 8.16307999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |