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: | r160tr | |
|---|---|---|
| Name: | CHEMBL3689442 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H24ClN5O2S/c1-29(27,28)25-20-9-14(4-6-18(20)21)12-26-8-2-3-17(13-26)23-16-5-7-19-15(10-16)11-22-24-19/h4-7,9-11,17,23,25H,2-3,8,12-13H2,1H3,(H,22,24) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.46 |
experimental value |
| 6.93016000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.96327683615819 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |