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: | h24tr | |
|---|---|---|
| Name: | CHEMBL3915126 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H49NO5/c1-8-32(9-2,26-16-18-28(24(4)21-26)38-22-29(34)31(5,6)7)25-15-17-27(23(3)20-25)37-19-13-11-10-12-14-30(35)33-36/h15-18,20-21,29,34,36H,8-14,19,22H2,1-7H3,(H,33,35) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.41 |
experimental value |
| 5.39540000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.3712389380531 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |