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: | h179ts | |
|---|---|---|
| Name: | CHEMBL5412747 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H23N3O3S/c1-13-7-6-8-14(11-13)15-12-20-18(25-15)17(23)19-10-5-3-2-4-9-16(22)21-24/h6-8,11-12,24H,2-5,9-10H2,1H3,(H,19,23)(H,21,22) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.06 |
experimental value |
| 8.27860000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |