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: | h29ts | |
|---|---|---|
| Name: | CHEMBL3936083 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H43NO5/c1-7-29(8-2,22-12-15-24(16-13-22)34-18-10-9-11-27(32)30-33)23-14-17-25(21(3)19-23)35-20-26(31)28(4,5)6/h12-17,19,26,31,33H,7-11,18,20H2,1-6H3,(H,30,32) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 5.44356666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |