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: | h143ts | |
|---|---|---|
| Name: | CHEMBL5176749 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H31N3O3/c28-22(26-30)7-3-4-8-27-14-20(19-5-1-2-6-21(19)27)24(29)25-23-17-10-15-9-16(12-17)13-18(23)11-15/h1-2,5-6,14-18,23,30H,3-4,7-13H2,(H,25,29)(H,26,28) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.4 |
experimental value |
| 8.06860000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |