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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1332616
CHEMBL1332616
Compound Name ERYTHROSINE
ChEMBL Synonyms E127 | FD&C RED NO. 3 | ERYTHROSINE SODIUM
Max Phase 0
Trade Names
Molecular Formula C20H8I4O5

Additional synonyms for CHEMBL1332616 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5ccccc45)c1I
Standard InChI InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-1 ...
Download InChI
Standard InChI Key OALHHIHQOFIMEF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1332616

Molecule Features

CHEMBL1332616 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

Clinical Data

ClinicalTrials.gov ERYTHROSINE
The Cochrane Collaboration ERYTHROSINE

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 CHEMBL1332616. 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
CHEMBL2548 Neuropeptide Y receptor type 5 Rattus norvegicus 0.931
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.828
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.785
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.446

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2555 Thymidylate synthase Escherichia coli K-12 1.000
CHEMBL2169736 Tyrosyl-DNA phosphodiesterase 2 Homo sapiens 0.985
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.979
CHEMBL2548 Neuropeptide Y receptor type 5 Rattus norvegicus 0.941
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.745
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.666
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.659
CHEMBL3194 Transthyretin Homo sapiens 0.633
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.417
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.296
CHEMBL5905 Aldo-keto reductase family 1 member C1 Homo sapiens 0.281
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.273
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.261
CHEMBL6137 Thymidylate synthase Escherichia coli 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
835.9 835.6551 6.08 0 75.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 5 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.21 - 5.21 4.75 3 29 0.21

Structural Alerts

There are 10 structural alerts for CHEMBL1332616. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OALHHIHQOFIMEF-UHFFFAOYSA-N
PubChem SID: 124893246 SID: 144207013 SID: 144211951 SID: 170465719 SID: 29218007 SID: 458734 SID: 57264326
Wikipedia Erythrosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1332616



ACToR 15905-32-5 10557-31-0 12227-78-0
Brenda 209197 43026
eMolecules 487895
EPA CompTox Dashboard DTXSID7044843
FDA SRS 1A878FZQ9B
Human Metabolome Database HMDB0029702
IBM Patent System 45A98FF812D274A195CB4BE764A4DBA5
Mcule MCULE-7126483659
MolPort MolPort-003-927-582
Nikkaji J25.137B
PubChem 3259
PubChem: Thomson Pharma 14913985
SureChEMBL SCHEMBL25042
ZINC ZINC000008214556

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