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: | r166tr | |
|---|---|---|
| Name: | CHEMBL3680799 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H25N5O2S/c1-32-11-9-19-7-8-23(13-22(19)17-32)31-25(33)20-5-2-4-18(12-20)14-29-26(34)24-16-30-27(35-24)21-6-3-10-28-15-21/h2-8,10,12-13,15-16H,9,11,14,17H2,1H3,(H,29,34)(H,31,33) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.52 |
experimental value |
| 7.76965999999998 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 8.19112903225807 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |