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: | r175tr | |
|---|---|---|
| Name: | CHEMBL3680764 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H25N9O3/c1-14-20(28-31-33(14)22-21(25)29-36-30-22)24(35)26-12-15-4-3-5-17(10-15)23(34)27-19-7-6-16-8-9-32(2)13-18(16)11-19/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,25,29)(H,26,35)(H,27,34) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.58 |
experimental value |
| 7.81115999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.18831578947367 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |