BCL3 inhibitor JS6   Click here for help

GtoPdb Ligand ID: 12672

Synonyms: compound 1a [WO2015014972]
Compound class: Synthetic organic
Comment: JS6 is a small molecule that was designed to investigate the antimetastatic potential of inhibiting the BCL3 transcription coactivator [1]. Overexpressed BCL3 is an established oncogenic driver in some leukemias and solid tumours. J6S disrupts the interaction of BCL3 with its cognate protein partner NF-κB1 (p50).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 70.67
Molecular weight 371.41
XLogP 0.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C1=CC(=C(C=C1)F)C(=O)NC2=C(C=CC=C2)C(=O)NCCN3CCOCC3
Isomeric SMILES FC1=C(C(=O)NC2=C(C=CC=C2)C(NCCN3CCOCC3)=O)C=CC=C1
InChI InChI=1S/C20H22FN3O3/c21-17-7-3-1-5-15(17)20(26)23-18-8-4-2-6-16(18)19(25)22-9-10-24-11-13-27-14-12-24/h1-8H,9-14H2,(H,22,25)(H,23,26)
InChI Key QEEPXSHOUBCRGQ-UHFFFAOYSA-N
Bioactivity Comments
JS6 inhibits the BCL3-NF-κB1 (p50) interaction with an IC50 of 285 nM [2].
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
BCL3 transcription coactivator Hs Inhibitor Inhibition 7.3 pIC50 - 2
pIC50 7.3 (IC50 4.54x10-8 M) [2]
Description: Inhibition of Bcl3-mediated NF-kappaB signalling in human MDA-MB-231 cells, using a NF-kappaB promoter dependent luciferase reporter gene assay