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: | h173ts | |
|---|---|---|
| Name: | CHEMBL5076794 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H23N3O4/c1-14(25)22-10-9-17-13-24(20-8-7-18(28-2)11-19(17)20)12-15-3-5-16(6-4-15)21(26)23-27/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,22,25)(H,23,26) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.95 |
experimental value |
| 7.09146666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |