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: | h47ts | |
|---|---|---|
| Name: | CHEMBL3287253 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H20N4O3S2/c1-9(2)12-11(18-15(24-12)14-17-7-8-23-14)13(21)16-6-4-3-5-10(20)19-22/h7-9,22H,3-6H2,1-2H3,(H,16,21)(H,19,20) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.92 |
experimental value |
| 6.01680000000001 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |