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: | r145tr | |
|---|---|---|
| Name: | CHEMBL3680794 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H26N6O2/c1-32-12-11-20-5-8-24(14-23(20)16-32)31-27(35)22-4-2-3-19(13-22)15-29-26(34)21-6-9-25(10-7-21)33-18-28-17-30-33/h2-10,13-14,17-18H,11-12,15-16H2,1H3,(H,29,34)(H,31,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.32 |
experimental value |
| 7.52528000000002 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.93095238095237 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |