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: | h62ts | |
|---|---|---|
| Name: | CHEMBL3287255 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H18N4O3S2/c20-10(19-22)3-1-2-6-16-13(21)11-12(9-4-5-9)24-15(18-11)14-17-7-8-23-14/h7-9,22H,1-6H2,(H,16,21)(H,19,20) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.11 |
experimental value |
| 6.66336666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |