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: | h92ts | |
|---|---|---|
| Name: | CHEMBL1289498 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)19-14(11-5-4-8-12-20)15(21)18-13-9-6-7-10-13/h13-14,20H,4-12H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.62 |
experimental value |
| 6.8414 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |