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: | h104ts | |
|---|---|---|
| Name: | CHEMBL5189799 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H22F3N3O/c1-2-29-30-24(32)20-9-7-17(8-10-20)16-31-22-6-4-3-5-18(22)11-12-19-13-14-21(15-23(19)31)25(26,27)28/h3-15,29H,2,16H2,1H3,(H,30,32) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.76 |
experimental value |
| 6.4228 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |