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: | h11ts | |
|---|---|---|
| Name: | CHEMBL1173195 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H38N4O5S3/c1-4-5-6-7-8-12-24(34)38-13-10-9-11-19-14-22(33)29-15-23-30-21(17-39-23)27-31-20(16-40-27)26(35)32-25(18(2)3)28(36)37-19/h9,11,16-19,25H,4-8,10,12-15H2,1-3H3,(H,29,33)(H,32,35)/b11-9+/t19-,25+/m1/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.83 |
experimental value |
| 6.36059999999998 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |