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: | r302ts | |
|---|---|---|
| Name: | CHEMBL3680773 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H28N10O3S/c1-37(2)19-11-12-20-21(14-19)42-28(31-20)32-26(39)18-10-6-7-16(13-18)15-30-27(40)22-23(17-8-4-3-5-9-17)38(36-33-22)25-24(29)34-41-35-25/h3-10,13,19H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,40)(H,31,32,39)/t19-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 9.68 |
experimental value |
| 8.36112 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |