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: | h27tr | |
|---|---|---|
| Name: | CHEMBL3939675 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H48N2O5/c1-8-32(9-2,25-15-17-27(23(4)20-25)39-21-28(35)31(5,6)7)24-14-16-26(22(3)19-24)30(37)33-18-12-10-11-13-29(36)34-38/h14-17,19-20,28,35,38H,8-13,18,21H2,1-7H3,(H,33,37)(H,34,36) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 5.47 |
experimental value |
| 5.83296666666668 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 6.4972641509434 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |