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: | h140ts | |
|---|---|---|
| Name: | CHEMBL5201672 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H23N3O/c1-2-25-26-24(28)21-13-11-18(12-14-21)17-27-22-9-5-3-7-19(22)15-16-20-8-4-6-10-23(20)27/h3-16,25H,2,17H2,1H3,(H,26,28) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.38 |
experimental value |
| 7.04753333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |