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: | h23ts | |
|---|---|---|
| Name: | CHEMBL3287010 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.36 |
experimental value |
| 5.93336666666666 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |