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Compound Detail

CHEMBL549748

TETRAC
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O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549748
Name TETRAC
Phase Preclinical
Structure Type MOL
InChI Key PPJYSSNKSXAVDB-UHFFFAOYSA-N

Known Names

Levothyroxine sodium impurity, t4-acetic acid- T4-acetic acid Tetrac Tetraiodothyroacetic acid
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

747.8
MW (Da)
5.23
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.42
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -ac

Extended Properties

Molecular Formula C14H8I4O4
MW 747.83
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.27

Activity Summary

EC50 5 meas. best 7.7
IC50 3 meas. best 7.21
Kd 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 7.7 7.7 20.0 1
Thyroid hormone receptor beta
CHEMBL1947
 EC50 7.7 7.7 20.0 1
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.21 7.21 62.4 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.0 7.0 100.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 6.96 6.96 110.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.88 5.61 1320.0 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 5.32 5.01 4800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor alpha EC50 = 20.0 nM 7.7 Agonist activity at THRalpha (unknown origin) incubated for 14 to 16 hrs by dual... 32356658
Thyroid hormone receptor beta EC50 = 20.0 nM 7.7 Agonist activity at THRbeta (unknown origin) incubated for 14 to 16 hrs by dual ... 32356658
Integrin alpha-V/beta-3 IC50 = 62.4 nM 7.21 Binding affinity to purified integrin alphaVbeta3 receptor (unknown origin) incu... 32571015
Peroxisome proliferator-activated receptor gamma EC50 = 100.0 nM 7.0 Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK29... 32356658
Peroxisome proliferator-activated receptor gamma Kd = 110.0 nM 6.96 Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal tit... 32356658
Retinoic acid receptor RXR-alpha EC50 = 1320.0 nM 5.88 Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HE... 32356658
Retinoic acid receptor RXR-alpha Kd = 1500.0 nM 5.82 Binding affinity to RXRalpha LBD (unknown origin) by isothermal titration calori... 32356658
Retinoic acid receptor RXR-alpha EC50 = 4600.0 nM 5.34 Agonist activity at GFP RXRalpha LBD (unknown origin) assessed as biotin-labeled... 32356658
Unchecked IC50 = 4800.0 nM 5.32 Inhibition of human recombinant TTR Y78F mutant-mediated fibrillogenesis after 3... 24147937
Unchecked IC50 = 20000.0 nM 4.7 Biochemical Characterization of Cif Inhibitors: The first step in characterizing... -

Literature References

PubMed DOI Target Context # Activities
32356658 10.1021/acs.jmedchem.9b02150 Peroxisome proliferator-activated receptor gamma 23
32356658 10.1021/acs.jmedchem.9b02150 Retinoic acid receptor RXR-alpha 6
19427201 10.1016/j.bmcl.2009.04.094 Mus musculus 2
32356658 10.1021/acs.jmedchem.9b02150 Hepatocyte nuclear factor 4-alpha 2
32356658 10.1021/acs.jmedchem.9b02150 RXR alpha/PPAR gamma 2
24147937 10.1021/jm401061w Unchecked 2
32356658 10.1021/acs.jmedchem.9b02150 Unchecked 2
32356658 10.1021/acs.jmedchem.9b02150 Thyroid hormone receptor beta 2
32356658 10.1021/acs.jmedchem.9b02150 Thyroid hormone receptor alpha 2
32356658 10.1021/acs.jmedchem.9b02150 ADMET 1
19427201 10.1016/j.bmcl.2009.04.094 NON-PROTEIN TARGET 1
32356658 10.1021/acs.jmedchem.9b02150 Retinoic acid receptor RXR-gamma 1
32356658 10.1021/acs.jmedchem.9b02150 Retinoic acid receptor RXR-beta 1
32571015 10.1021/acs.jmedchem.0c00537 SK-N-FI 1
32571015 10.1021/acs.jmedchem.0c00537 Integrin alpha-V/beta-3 1
32571015 10.1021/acs.jmedchem.0c00537 ADMET 1
29519736 10.1016/j.bmcl.2018.02.045 Mus musculus 1
27381084 10.1016/j.bmcl.2016.06.064 Mus musculus 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine