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: | r176ts | |
|---|---|---|
| Name: | CHEMBL3680702 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H26N6O3/c1-32-10-9-18-5-7-22(12-21(18)14-32)30-26(35)19-4-2-3-17(11-19)13-29-27(36)23-16-33-15-20(25(28)34)6-8-24(33)31-23/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H2,28,34)(H,29,36)(H,30,35) |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.6 |
experimental value |
| 8.20338000000001 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |