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: | r162tr | |
|---|---|---|
| Name: | CHEMBL3704395 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H30N6O3S/c1-33-11-13-34(14-12-33)22-9-10-24-25(16-22)38-28(31-24)32-27(36)20-3-2-4-23(15-20)37-18-26(35)30-21-7-5-19(17-29)6-8-21/h2-8,15,22H,9-14,16,18H2,1H3,(H,30,35)(H,31,32,36) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.48 |
experimental value |
| 7.59108 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Training set) |
| 7.81059523809523 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag) |