Tpl2 kinase inhibitor   

GtoPdb Ligand ID: 6051

Compound class: Synthetic organic
Comment: Tpl2 is a synonym of the human MAP3K8 (mitogen-activated protein kinase kinase kinase 8) gene.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 86.52
Molecular weight 404.1
XLogP 3.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NCc1cccnc1
Isomeric SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NCc1cccnc1
InChI InChI=1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
InChI Key NMEUKWOOQOHUNA-UHFFFAOYSA-N
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 8 Hs Inhibitor Inhibition 7.3 pIC50 - 3
pIC50 7.3 (IC50 5x10-8 M) [3]