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: | h95ts | |
|---|---|---|
| Name: | CHEMBL3953198 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H22N4O2S3/c1-11(2)4-5-12-14(21-17(26-12)16-20-8-9-25-16)15(23)19-7-3-6-18-13(22)10-24/h4-5,8-9,11,24H,3,6-7,10H2,1-2H3,(H,18,22)(H,19,23)/b5-4+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.67 |
experimental value |
| 6.08253333333332 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |