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:h113ts
Name:CHEMBL3903212
Description:
Labels:Test, set
CAS:
InChi Code:InChI=1S/C16H20N4O3S2/c21-11(20-23)4-2-1-3-7-17-14(22)12-13(10-5-6-10)25-16(19-12)15-18-8-9-24-15/h8-10,23H,1-7H2,(H,17,22)(H,20,21)

Properties

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

ValueSource or prediction
6.98

experimental value
6.92486666666666

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