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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1160571
CHEMBL1160571
Compound Name PYROPHOSPHORIC ACID
ChEMBL Synonyms SODIUM PYROPHOSPHATE
Max Phase 0
Trade Names
Molecular Formula H4O7P2

Additional synonyms for CHEMBL1160571 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OP(=O)(O)OP(=O)(O)O
Standard InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
Standard InChI Key XPPKVPWEQAFLFU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1160571

Molecule Features

CHEMBL1160571 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:Unclassified

Clinical Data

ClinicalTrials.gov PYROPHOSPHORIC ACID
The Cochrane Collaboration PYROPHOSPHORIC ACID

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 CHEMBL1160571. 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
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.992
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.983
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.978
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.976
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.900
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.855
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.815
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.795
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.746
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.696
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.583
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.576
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.534
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.490
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.427
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.361



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 0.997
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.995
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.964
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.959
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.945
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.855
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.828
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.807
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.794
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.703
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.663
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.654
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.558
CHEMBL2135 P2X purinoceptor 2 Rattus norvegicus 0.502
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.488
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.445

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178 177.9432 -0.76 2 143.91 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 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 CHEMBL1160571. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XPPKVPWEQAFLFU-UHFFFAOYSA-N
PubChem SID: 4253134
Wikipedia Pyrophosphoric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1160571



ACToR 33943-49-6
Brenda 93229 31674 17
ChEBI 29888
DrugBank DB04160
eMolecules 507677
EPA CompTox Dashboard DTXSID4075035
FDA SRS 4E862E7GRQ
Guide to Pharmacology 3151
KEGG Ligand C00013
Mcule MCULE-7221126244
Metabolights MTBLC29888
MolPort MolPort-003-932-741
Nikkaji J43.595C
PDBe PPV
PubChem 1023 21961011
PubChem: Thomson Pharma 15147267
SureChEMBL SCHEMBL3654
ZINC ZINC000006827695

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