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: | h32ts | |
|---|---|---|
| Name: | CHEMBL3943359 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H24N4O3S2/c1-10(2)8-13-15(16(23)18-7-5-4-6-14(22)21-24)20-17(26-13)12-9-25-11(3)19-12/h9-10,24H,4-8H2,1-3H3,(H,18,23)(H,21,22) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.69 |
experimental value |
| 5.79563333333332 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |