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:h70tr
Name:CHEMBL3925099
Description:
Labels:Training, set
CAS:
InChi Code:InChI=1S/C17H22N4O3S2/c1-9-10(2)25-16(19-9)17-20-13(14(26-17)11-6-7-11)15(23)18-8-4-3-5-12(22)21-24/h11,24H,3-8H2,1-2H3,(H,18,23)(H,21,22)

Properties

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

ValueSource or prediction
6.25

experimental value
6.1101

RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.8260606060606

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