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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450079
CHEMBL450079
Compound Name SODIUM PYROPHOSPHATE
ChEMBL Synonyms SODIUM PYROPHOSPHATE
Max Phase 0
Trade Names
Molecular Formula Na4O7P2

Additional synonyms for CHEMBL450079 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].[Na+].[Na+].[O-]P(=O)([O-])OP(=O)([O-])[O-]
Standard InChI InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H ...
Download InChI
Standard InChI Key FQENQNTWSFEDLI-UHFFFAOYSA-J

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL450079

Molecule Features

CHEMBL450079 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL450079. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.996
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.993
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.963
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.874
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.846
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.813
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.775
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.730
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.717
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.551
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.494
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.478
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.462
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.399
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.346
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.338



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.996
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.990
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.990
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.895
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.885
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.807
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.776
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.761
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.753
CHEMBL2135 P2X purinoceptor 2 Rattus norvegicus 0.698
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.659
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.560
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.516
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.478
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.447
CHEMBL5440 Dehydrosqualene synthase Staphylococcus aureus 0.433

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178 177.9432 -0.81 2 124.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.99 - -2.6 -7.89 0 9 0.41

Structural Alerts

There are 7 structural alerts for CHEMBL450079. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FQENQNTWSFEDLI-UHFFFAOYSA-J
PubChem SID: 144203584

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450079



ACToR 156460-73-0 7722-88-5
Brenda 48161 30268 119327 2669
ChEBI 71240
ChemicalBook CB3394942
eMolecules 475895
EPA CompTox Dashboard DTXSID9042465
FDA SRS O352864B8Z
MolPort MolPort-003-925-414
Nikkaji J9.299A
PubChem 517048 24403
PubChem: Thomson Pharma 15197198
SureChEMBL SCHEMBL16611

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/FQENQNTWSFEDLI-UHFFFAOYSA-J spacer
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