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: | r275ts | |
|---|---|---|
| Name: | CHEMBL3680784 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H29N5O4S/c35-27(21-6-4-20(5-7-21)25-17-30-18-38-25)31-16-19-2-1-3-22(14-19)28(36)33-29-32-24-9-8-23(15-26(24)39-29)34-10-12-37-13-11-34/h1-7,14,17-18,23H,8-13,15-16H2,(H,31,35)(H,32,33,36)/t23-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.37 |
experimental value |
| 9.41883999999999 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |