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: | r200ts | |
|---|---|---|
| Name: | CHEMBL3680697 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H24N8O2S/c1-15-28-29-30-32(15)19-8-6-17(7-9-19)22(33)25-13-16-4-3-5-18(12-16)23(34)27-24-26-20-10-11-31(2)14-21(20)35-24/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,33)(H,26,27,34) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.01 |
experimental value |
| 8.43051999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |