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: | h154tr | |
|---|---|---|
| Name: | CHEMBL1289931 | |
| Description: | ||
| Labels: | Training, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H33N3O5/c1-18(2,3)26-17(24)20-14(11-5-4-6-12-15(22)21-25)16(23)19-13-9-7-8-10-13/h13-14,25H,4-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1 |
Properties
pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.58 |
experimental value |
| 7.38993333333331 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set) |
| 7.05688073394495 |
RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag) |