EPROTIROME

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Synonyms
Status
Molecule Category Free-form
UNII 958AQ7B6R1
EPA CompTox DTXSID00189021

Structure

InChI Key VPCSYAVXDAUHLT-UHFFFAOYSA-N
Smiles CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O
InChI
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17Br2NO5
Molecular Weight 487.14
AlogP 5.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 95.86
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Thyroid hormone receptor beta-1 agonist AGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 1
- - - 9.6 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
- - - 0.43 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.43-9.6 -
Rattus norvegicus
0.43 - - - -

Target Conservation

Protein: Thyroid hormone receptor beta-1
Description: Thyroid hormone receptor beta
Organism : Homo sapiens
P10828 ENSG00000151090

Cross References

Resources Reference
ChEMBL CHEMBL2035874
DrugBank DB05035
FDA SRS 958AQ7B6R1
PDB 64L
PubChem 10299876
SureChEMBL SCHEMBL759034
ZINC ZINC000001494227
CONTENTS