PF-670462   Click here for help

GtoPdb Ligand ID: 9371

PDB Ligand
Compound class: Synthetic organic
Comment: We show the parent molecule of PF-670462 here. It is described in the original literature report as the dihydrochloride salt (PubChem CID 51049607) [1]. PF-670462 is a selective inhibitor of casein kinase I epsilon (CKIε).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 69.62
Molecular weight 337.17
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCCCC1
Isomeric SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCCCC1
InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
InChI Key WUDBUIUHVNECTM-UHFFFAOYSA-N
Bioactivity Comments
PF-670462 is <30-fold selective for only 3 other tested kinases, CKIδ, EGFR and SAPK2A/p38 (official name: mitogen-activated protein kinase 14) [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
casein kinase 1 epsilon Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7.7x10-9 M) [1]
Description: In a biochemical kinase assay.
casein kinase 1 delta Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.4x10-8 M) [1]
Description: In a biochemical kinase assay.
mitogen-activated protein kinase 14 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 1.9x10-7 M) [1]
Description: In a biochemical kinase 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
epidermal growth factor receptor Hs Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.5x10-7 M) [1]
Description: In a biochemical kinase assay.