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: | r19tr | |
|---|---|---|
| Name: | CHEMBL3689488 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H25N3S/c1-2-18-14-24-12-10-22(18)23(3-1)25-19-11-13-26(16-19)15-17-4-6-20(7-5-17)27-21-8-9-21/h1-7,10,12,14,19,21,25H,8-9,11,13,15-16H2/t19-/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.39 |
experimental value |
| 5.48218 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 5.64748603351955 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |