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: | h50ts | |
|---|---|---|
| Name: | CHEMBL3942298 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H25N5O5S2/c1-18(2,3)28-17(26)20-8-14-21-12(10-29-14)16-22-11(9-30-16)15(25)19-7-5-4-6-13(24)23-27/h9-10,27H,4-8H2,1-3H3,(H,19,25)(H,20,26)(H,23,24) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.94 |
experimental value |
| 6.19766666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |