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: | r263ts | |
|---|---|---|
| Name: | CHEMBL3680778 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H28N6O3S2/c35-25(33-28-32-22-7-6-21(14-24(22)39-28)34-9-11-37-12-10-34)19-4-1-3-18(13-19)15-30-26(36)23-17-38-27(31-23)20-5-2-8-29-16-20/h1-5,8,13,16-17,21H,6-7,9-12,14-15H2,(H,30,36)(H,32,33,35)/t21-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.14 |
experimental value |
| 8.95932000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |