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: | h53ts | |
|---|---|---|
| Name: | CHEMBL3287261 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H17N5O5S2/c24-13(22-26)3-1-2-8-19-16(25)14-15(11-4-6-12(7-5-11)23(27)28)30-18(21-14)17-20-9-10-29-17/h4-7,9-10,26H,1-3,8H2,(H,19,25)(H,22,24) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.97 |
experimental value |
| 6.15406666666664 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |