10967/270 - QDB Compounds

QsarDB Repository

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:h145tr
Name:CHEMBL5200063
Description:
Labels:Training, set
CAS:
InChi Code:InChI=1S/C24H22FN3O/c1-2-26-27-24(29)20-9-7-17(8-10-20)16-28-22-6-4-3-5-18(22)11-12-19-13-14-21(25)15-23(19)28/h3-15,26H,2,16H2,1H3,(H,27,29)

Properties

pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]

ValueSource or prediction
7.43

experimental value
7.25509999999999

RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.8718085106383

RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)