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: | h26ts | |
|---|---|---|
| Name: | CHEMBL3934705 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H16N4O3S2/c19-9(18-21)2-1-5-15-12(20)10-11(8-3-4-8)23-14(17-10)13-16-6-7-22-13/h6-8,21H,1-5H2,(H,15,20)(H,18,19) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.45 |
experimental value |
| 6.51430000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |