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: | h131ts | |
|---|---|---|
| Name: | CHEMBL213934 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H32N2O3S/c1-17(2,3)22-16(21)19-14(11-5-4-8-12-23)15(20)18-13-9-6-7-10-13/h13-14,23H,4-12H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.27 |
experimental value |
| 6.84176666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |