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: | h197ts | |
|---|---|---|
| Name: | CHEMBL5418695 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H20ClN3O4/c18-13-8-5-4-7-12(13)14-11-20-17(25-14)16(23)19-10-6-2-1-3-9-15(22)21-24/h4-5,7-8,11,24H,1-3,6,9-10H2,(H,19,23)(H,21,22) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.28 |
experimental value |
| 8.17223333333334 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |