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: | h133tr | |
|---|---|---|
| Name: | CHEMBL5081920 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H27N3O4/c1-14(23)20-10-9-15-13-22(11-5-3-4-6-19(24)21-25)18-8-7-16(26-2)12-17(15)18/h7-8,12-13,25H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,24) |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.28 |
experimental value |
| 7.361 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 7.48082644628099 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |