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: | h28tr | |
|---|---|---|
| Name: | CHEMBL3947397 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H22N4O3S2/c1-10(2)7-12-14(19-16(25-12)11-8-24-9-18-11)15(22)17-6-4-3-5-13(21)20-23/h8-10,23H,3-7H2,1-2H3,(H,17,22)(H,20,21) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 5.50476666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.51361904761904 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |