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: | r230ts | |
|---|---|---|
| Name: | CHEMBL3680806 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H23N7O3S/c1-30-8-7-17-19(13-30)35-24(28-17)29-22(33)15-4-2-3-14(9-15)10-26-23(34)18-12-31-11-16(21(25)32)5-6-20(31)27-18/h2-6,9,11-12H,7-8,10,13H2,1H3,(H2,25,32)(H,26,34)(H,28,29,33) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.43 |
experimental value |
| 8.29616666666664 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |