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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55214
CHEMBL55214
Compound Name NERIDRONIC ACID
ChEMBL Synonyms Neridronic acid
Max Phase 3
Trade Names
Molecular Formula C6H17NO7P2

Additional synonyms for CHEMBL55214 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/ ...
Download InChI
Standard InChI Key PUUSSSIBPPTKTP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL55214

Molecule Features

CHEMBL55214 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteoarthritisD010003EFO:0002506osteoarthritis2ClinicalTrials

Clinical Data

ClinicalTrials.gov NERIDRONIC ACID
The Cochrane Collaboration NERIDRONIC 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 CHEMBL55214. 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
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.868
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.695
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.664
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.248



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 1.000
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 0.974
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.780
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.764
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.715

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.2 277.048 -0.49 7 161.31 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 6 1 8 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.93 10.61 -.4 -4.73 0 16 0.27

Structural Alerts

There are 8 structural alerts for CHEMBL55214. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PUUSSSIBPPTKTP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55214



ACToR 79778-41-9
BindingDB 50098383
ChEBI 135145
DrugBank DB11620
DrugCentral 3377
FDA SRS 8U27U3RIN4
IBM Patent System 09181431CAAD96A1041E69F73BDE706E
Nikkaji J553.014H
PDBe NRD
PubChem 71237
PubChem: Drugs of the Future 99431532
PubChem: Thomson Pharma 15222098
SureChEMBL SCHEMBL87499
ZINC ZINC000001999491

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