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: | r62ts | |
|---|---|---|
| Name: | CHEMBL3689436 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H24N4O2/c25-8-9-26-19-3-1-2-15(10-19)13-24-7-6-18(14-24)22-17-4-5-20-16(11-17)12-21-23-20/h1-5,10-12,18,22,25H,6-9,13-14H2,(H,21,23)/t18-/m1/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.19 |
experimental value |
| 6.23159999999996 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |