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: | r281ts | |
|---|---|---|
| Name: | CHEMBL3680787 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H30N6O3S2/c1-18-25(40-28(32-18)20-7-9-30-10-8-20)27(37)31-17-19-3-2-4-21(15-19)26(36)34-29-33-23-6-5-22(16-24(23)39-29)35-11-13-38-14-12-35/h2-4,7-10,15,22H,5-6,11-14,16-17H2,1H3,(H,31,37)(H,33,34,36)/t22-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.43 |
experimental value |
| 8.59708 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |