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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL479789
CHEMBL479789
Compound Name IOTYROSINE
ChEMBL Synonyms IOTYROSINE I 131
Max Phase 0
Trade Names
Molecular Formula C9H10INO3

Additional synonyms for CHEMBL479789 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
Standard InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3, ...
Download InChI
Standard InChI Key UQTZMGFTRHFAAM-ZETCQYMHSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL479789

Molecule Features

CHEMBL479789 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 IOTYROSINE
The Cochrane Collaboration IOTYROSINE

Metabolites for CHEMBL479789

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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 CHEMBL479789. 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
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.999
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.997
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.997
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.996
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.965
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.960
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.960
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.908
CHEMBL3222 Delta opioid receptor Mus musculus 0.900
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.899
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.724
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.682
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.577
CHEMBL236 Delta opioid receptor Homo sapiens 0.573
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.270
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.257



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
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 1.000
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.999
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.999
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.998
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.997
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.978
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.958
CHEMBL3222 Delta opioid receptor Mus musculus 0.944
CHEMBL1907 Aminopeptidase N Homo sapiens 0.929
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.902
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.869
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.779
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.769
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.610
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.609
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.543
CHEMBL3744 Glutamate receptor ionotropic kainate 3 Rattus norvegicus 0.539
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.522

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.1 306.9705 -1.27 3 83.55 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.21 9.38 .72 -1.85 1 14 0.61

Structural Alerts

There are 5 structural alerts for CHEMBL479789. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UQTZMGFTRHFAAM-ZETCQYMHSA-N
PubChem SID: 50104021 SID: 855708 SID: 90341583
Wikipedia 3-Iodotyrosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL479789



ACToR 2751-18-0
BindingDB 37633
Brenda 19981 44266 2332 20385
ChEBI 27847 59898
DrugBank DB01758
eMolecules 523433
EPA CompTox Dashboard DTXSID1075353
FDA SRS FRQ98U4U27
Human Metabolome Database HMDB0000021
IBM Patent System 747092D29CBACA83E93BAF88163A1394
KEGG Ligand C02515
Metabolights MTBLC59898 MTBLC27847
MolPort MolPort-003-848-222
Nikkaji J4.880A
PDBe IYR
PubChem 6918986 439744
PubChem: Thomson Pharma 16147179
Recon 3ityr_L
SureChEMBL SCHEMBL159412
ZINC ZINC000000001575

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