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: | r227ts | |
|---|---|---|
| Name: | CHEMBL3700935 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H28N4O3S/c1-32-13-11-24-26(17-32)37-29(30-24)31-27(35)21-5-2-4-20(15-21)25-6-3-12-33(25)28(36)22-8-7-19-16-23(34)10-9-18(19)14-22/h2,4-5,7-10,14-16,25,34H,3,6,11-13,17H2,1H3,(H,30,31,35)/t25-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.4 |
experimental value |
| 8.06757999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |