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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL858
CHEMBL858
Compound Name EDETIC ACID
ChEMBL Synonyms Edetate | Edetic Acid | VERSENE ACID | EDTA
Max Phase 3
Trade Names
Molecular Formula C10H16N2O8

Additional synonyms for CHEMBL858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Standard InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18 ...
Download InChI
Standard InChI Key KCXVZYZYPLLWCC-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL858

Molecule Features

CHEMBL858 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 EDETIC ACID
The Cochrane Collaboration EDETIC 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 CHEMBL858. 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
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.999
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.903
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.687
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.626
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.609
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.561



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.999
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.576
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.541
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.506
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.442
CHEMBL2622 Aldose reductase Rattus norvegicus 0.433
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.297

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
292.2 292.0907 -2.07 11 155.68 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.78 11.24 -.84 -6.32 0 20 0.33

Structural Alerts

There are 6 structural alerts for CHEMBL858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KCXVZYZYPLLWCC-UHFFFAOYSA-N
PubChem SID: 144209934 SID: 26754509 SID: 29215444
Wikipedia Ethylenediaminetetraacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL858



ACToR 13440-78-3 60-00-4
Atlas EDTA
BindingDB 50330325
Brenda 21 2726 47625 32448 50013 47626 155929 10903
ChEBI 42191
ChemicalBook CB9853940
DrugBank DB00974
DrugCentral 987
eMolecules 475504
EPA CompTox Dashboard DTXSID6022977
FDA SRS 9G34HU7RV0
Human Metabolome Database HMDB0015109
IBM Patent System C8B5B8CDF8110DF40151715995765203
KEGG Ligand C00284
LINCS LSM-45734
Mcule MCULE-1868494404
MolPort MolPort-001-788-408
Nikkaji J4.406G
NMRShiftDB 10016980
PDBe EDT
PharmGKB PA449439
PubChem 6049 5232305
PubChem: Thomson Pharma 14775754
SureChEMBL SCHEMBL1373
ZINC ZINC000019364242

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