PFK15   

GtoPdb Ligand ID: 9562

Synonyms: PFK-015
Compound class: Synthetic organic
Comment: PFK15 is a small molecule inhibitor of the metabolic sugar phosphatase PFKFB3 initially investigated for anti-cancer effects [1], and more recently predicted to be of clinical benefit in the management of joint destruction in rheumatoid arthritis [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 42.85
Molecular weight 260.09
XLogP 2.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccncc1)C=Cc1ccc2c(n1)cccc2
Isomeric SMILES O=C(c1ccncc1)C=Cc1ccc2c(n1)cccc2
InChI InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H
InChI Key UJJUKZPBUMCSJZ-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
6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 2.07x10-7 M) [1]
Description: Inhibition of kinase activity in a biochemical assay.