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: | h119ts | |
|---|---|---|
| Name: | CHEMBL3919448 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H22N4O3S2/c27-19(26-29)14-7-5-12(6-8-14)11-23-20(28)17-18(13-9-10-13)31-22(25-17)21-24-15-3-1-2-4-16(15)30-21/h5-8,13,29H,1-4,9-11H2,(H,23,28)(H,26,27) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.12 |
experimental value |
| 6.35839999999998 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |