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: | r36tr | |
|---|---|---|
| Name: | CHEMBL3689370 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H26N4S/c1-2-19(24-18-5-10-22-17(12-18)13-23-25-22)15-26(11-1)14-16-3-6-20(7-4-16)27-21-8-9-21/h3-7,10,12-13,19,21,24H,1-2,8-9,11,14-15H2,(H,23,25) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.67 |
experimental value |
| 5.59088000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.41962025316455 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |