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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL557
CHEMBL557
Compound Name DETROTHYRONINE
ChEMBL Synonyms DETROTHYRONINE | DEXTROTHYRONINE | DT-3
Max Phase 0
Trade Names
Molecular Formula C15H12I3NO4

Additional synonyms for CHEMBL557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
Standard InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4 ...
Download InChI
Standard InChI Key AUYYCJSJGJYCDS-GFCCVEGCSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL557

Molecule Features

CHEMBL557 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DETROTHYRONINE
The Cochrane Collaboration DETROTHYRONINE

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 CHEMBL557. 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
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 1.000
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 1.000
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.942
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 0.921
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.845
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.748
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.743
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.204



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 1.000
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 1.000
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.999
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.988
CHEMBL3194 Transthyretin Homo sapiens 0.983
CHEMBL3503 Glutamate receptor ionotropic, AMPA 2 Rattus norvegicus 0.812
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.587
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.431
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.347

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
651 650.7901 3.95 5 92.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 5 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.13 8.27 3.91 1.32 2 23 0.43

Structural Alerts

There are 6 structural alerts for CHEMBL557. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AUYYCJSJGJYCDS-GFCCVEGCSA-N
PubChem SID: 11112909

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL557



ACToR 5714-08-9
BindingDB 50178971
Brenda 122942 33306
FDA SRS 46XII7C16X
IBM Patent System DBA56372C5B22BFA2BA8090C34D2BD6F
Nikkaji J8.056J
PubChem 71212
PubChem: Thomson Pharma 14936960
SureChEMBL SCHEMBL8301
ZINC ZINC000003831000

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