NIK inhibitor 12f   Click here for help

GtoPdb Ligand ID: 10947

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 12f is a orally bioavailable, selective inhibitor of NF-κB inducing kinase (NIK; MAP3K14) [1].
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 7
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 127.43
Molecular weight 446.15
XLogP 2.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(c1nccs1)(C#Cc1ccc(c(c1)Nc1ncnc2c1cc[nH]2)N1CCOCC1)O
Isomeric SMILES CC(c1nccs1)(C#Cc1ccc(c(c1)Nc1ncnc2c1cc[nH]2)N1CCOCC1)O
InChI InChI=1S/C23H22N6O2S/c1-23(30,22-25-8-13-32-22)6-4-16-2-3-19(29-9-11-31-12-10-29)18(14-16)28-21-17-5-7-24-20(17)26-15-27-21/h2-3,5,7-8,13-15,30H,9-12H2,1H3,(H2,24,26,27,28)
InChI Key KJMURTHIPWRIMC-UHFFFAOYSA-N
Bioactivity Comments
12f inhibits IL-6 secretion in BEAS-2B cells [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase kinase 14 Hs Inhibitor Inhibition 8.0 pIC50 - 1
pIC50 8.0 (IC50 9.87x10-9 M) [1]
Description: Inhibition of enzyme activity in a biochemical assay.
aurora kinase B Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4.32x10-8 M) [1]
Description: Inhibitory concentration determined in a Reaction Biology kinase sreening assay.
leucine rich repeat kinase 2 Hs Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 9.46x10-8 M) [1]
Description: Inhibitory concentration determined in a Reaction Biology kinase sreening assay.
Janus kinase 1 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 1.826x10-7 M) [1]
Description: Inhibitory concentration determined in a Reaction Biology kinase sreening assay.
tyrosine kinase non receptor 2 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 1.917x10-7 M) [1]
Description: Inhibitory concentration determined in a Reaction Biology kinase sreening assay.
Janus kinase 3 Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 8.92x10-7 M) [1]
Description: Inhibitory concentration determined in a Reaction Biology kinase sreening assay.
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
neurotrophic receptor tyrosine kinase 3 Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 5.01x10-8 M) [1]
Description: Inhibitory concentration determined in a Reaction Biology kinase sreening assay.