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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 | ERYTHROSINE | ERYTHROSINE SODIUM | FD&C RED NO. 3
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.853
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.845
CHEMBL2622 Aldose reductase Rattus norvegicus 0.593
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.530

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2555 Thymidylate synthase Escherichia coli K-12 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.982
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.775
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.726
CHEMBL3194 Transthyretin Homo sapiens 0.695
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.462
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.417
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.346
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.260
CHEMBL6137 Thymidylate synthase Escherichia coli 0.250
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
835.9 835.655 6.05 0 75.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.2 5.73 5.73 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 12227-78-0 10557-31-0
eMolecules 487895
EPA CompTox Dashboard DTXSID7044843
FDA SRS 1A878FZQ9B
Human Metabolome Database HMDB29702
IBM Patent System 45A98FF812D274A195CB4BE764A4DBA5
Mcule MCULE-7126483659
MolPort MolPort-003-927-582
Nikkaji J25.137B
PubChem 3259
PubChem: Thomson Pharma 14913985
SureChEMBL SCHEMBL25042

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