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: | h121tr | |
|---|---|---|
| Name: | CHEMBL5208182 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H31N3O3/c33-27(31-35)10-9-18-5-7-19(8-6-18)16-32-17-25(24-3-1-2-4-26(24)32)29(34)30-28-22-12-20-11-21(14-22)15-23(28)13-20/h1-10,17,20-23,28,35H,11-16H2,(H,30,34)(H,31,33)/b10-9+ |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.13 |
experimental value |
| 7.53170000000004 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 8.24583333333333 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |