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: | r1tr | |
|---|---|---|
| Name: | CHEMBL3689363 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H29N5/c1-26(2)14-17-5-7-18(8-6-17)15-27-11-3-4-21(16-27)24-20-9-10-22-19(12-20)13-23-25-22/h5-10,12-13,21,24H,3-4,11,14-16H2,1-2H3,(H,23,25) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.87 |
experimental value |
| 5.18537999999995 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.78150289017341 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |