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: | h17ts | |
|---|---|---|
| Name: | CHEMBL3923636 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H37NO5/c1-7-26(8-2,19-9-12-21(13-10-19)31-17-24(29)27-30)20-11-14-22(18(3)15-20)32-16-23(28)25(4,5)6/h9-15,23,28,30H,7-8,16-17H2,1-6H3,(H,27,29) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.13 |
experimental value |
| 4.82210000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |