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: | h14ts | |
|---|---|---|
| Name: | CHEMBL1836145 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 4.96 |
experimental value |
| 5.26466666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Test set) |