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: | h51tr | |
|---|---|---|
| Name: | CHEMBL3287251 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H16N4O3S2/c1-8-10(16-13(22-8)12-15-6-7-21-12)11(19)14-5-3-2-4-9(18)17-20/h6-7,20H,2-5H2,1H3,(H,14,19)(H,17,18) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.96 |
experimental value |
| 5.81480000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.56756756756756 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |