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: | r55tr | |
|---|---|---|
| Name: | CHEMBL3689498 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H27N3O2/c27-12-13-28-21-7-1-4-18(14-21)16-26-11-3-6-20(17-26)25-23-8-2-5-19-15-24-10-9-22(19)23/h1-2,4-5,7-10,14-15,20,25,27H,3,6,11-13,16-17H2/t20-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.1 |
experimental value |
| 5.94485999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.6807027027027 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |