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: | r156tr | |
|---|---|---|
| Name: | CHEMBL3680782 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H24N6O2S2/c1-15-10-18(6-8-26-15)24-28-13-20(34-24)23(33)27-12-16-4-3-5-17(11-16)22(32)30-25-29-19-7-9-31(2)14-21(19)35-25/h3-6,8,10-11,13H,7,9,12,14H2,1-2H3,(H,27,33)(H,29,30,32) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.41 |
experimental value |
| 7.85079999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.66227272727272 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |