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: | h22tr | |
|---|---|---|
| Name: | CHEMBL3946072 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H30N2O6/c1-5-23(6-2,17-7-9-19(15(3)11-17)29-13-21(26)25-28)18-8-10-20(16(4)12-18)30-14-22(27)31-24/h7-12,28H,5-6,13-14,24H2,1-4H3,(H,25,26) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.33 |
experimental value |
| 5.38203333333332 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.48155339805825 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |