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: | h149ts | |
|---|---|---|
| Name: | CHEMBL5070312 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H21N3O4/c1-28-17-7-8-19-18(12-17)16(13-23-19)10-11-22-20(25)9-4-14-2-5-15(6-3-14)21(26)24-27/h2-9,12-13,23,27H,10-11H2,1H3,(H,22,25)(H,24,26)/b9-4+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.47 |
experimental value |
| 7.40173333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |