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Inhibitor Report for: Eprotirome

Tiratricol derivative 1a. Eprotirome is a thyroid hormone analog with hypocholesterolemic properties. It binds Thyroid hormone receptor beta. Eprotirome reduces serum LDL cholesterol levels by increasing hepatic clearance due to increased expression of the hepatic LDL-receptor gene, and also reduces the serum level of Lp(a) lipoprotein. This drug was designed to have minimal uptake in nonhepatic tissues thereby avoiding many of the adverse effects associated with thyroid hormone treatment. It is also a lead compound for search of CFTR-inhibitory-factor_Cif inhibitors Compound 1a (KB2115) in Hvorceny et al 2016 (derivative 1a)


General
Type Thyroid hormone analogue, Drug, Urea derivative
Chemical_Nomenclature 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
Canonical SMILES CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O
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)
InChIKey VPCSYAVXDAUHLT-UHFFFAOYSA-N
Other name(s) KB-2115 ; UNII-958AQ7B6R1 ; CHEMBL2035874 ; KB2115
________________________________________________________________________________________________
MW|487.13
Formula|C18H17Br2NO5
CAS_number|355129-15-6
PubChem|10299876
UniChem|VPCSYAVXDAUHLT-UHFFFAOYSA-N
IUPHAR|
Wikipedia|

Target
Families | Eprotirome ligand of proteins in family: CFTR-inhibitory-factor_Cif
Stucture | 1 structure: 5HKB: Crystal structure of the CFTR inhibitory factor Cif bound to the inhibitor KB2115 Eprotirome
Protein | pseae-PA2934

References:
Search PubMed for references concerning: Eprotirome
    Title: Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa
    Kitamura S, Hvorecny KL, Niu J, Hammock BD, Madden DR, Morisseau C
    Ref: Journal of Medicinal Chemistry, 59:4790, 2016 : PubMed