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: | h20ts | |
|---|---|---|
| Name: | CHEMBL3287259 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H16ClFN4O3S2/c19-12-9-10(20)4-5-11(12)15-14(23-18(29-15)17-22-7-8-28-17)16(26)21-6-2-1-3-13(25)24-27/h4-5,7-9,27H,1-3,6H2,(H,21,26)(H,24,25) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.3 |
experimental value |
| 5.96859999999997 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |