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: | h33tr | |
|---|---|---|
| Name: | CHEMBL3937174 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H43NO4/c1-7-29(8-2,24-14-17-26(22(3)21-24)34-20-18-28(4,5)6)23-12-15-25(16-13-23)33-19-10-9-11-27(31)30-32/h12-17,21,32H,7-11,18-20H2,1-6H3,(H,30,31) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.71 |
experimental value |
| 5.45496666666667 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 5.01445454545455 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |