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: | h155ts | |
|---|---|---|
| Name: | CHEMBL5080111 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H31N3O6/c1-39-25-10-11-27-26(18-25)24(19-32-27)15-16-34(20-23-5-3-21(4-6-23)8-13-30(36)33-38)31(37)14-9-22-7-12-28(35)29(17-22)40-2/h3-14,17-19,32,35,38H,15-16,20H2,1-2H3,(H,33,36)/b13-8+,14-9+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.59 |
experimental value |
| 7.78250000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |