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Compound Detail

CHEMBL159682

AXITIROME
🧪 Phase II
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🧪 Phase II
CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159682
Name AXITIROME
Phase Phase II
Structure Type MOL
InChI Key FUBBWDWIGBTUPQ-UHFFFAOYSA-N

Known Names

Axitirome Axitiromo CGS 26214 CGS-26214 CGS26214
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
5
Known Names

Molecular Properties

453.5
MW (Da)
4.52
ALogP
6
HBA
3
HBD
105.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic
USAN Stem -tirom-
USAN Year 1999

Extended Properties

Molecular Formula C25H24FNO6
MW 453.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 9.85
Ki 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL3917
 IC50 9.85 9.7633 0.1 3
Thyroid hormone receptor beta
CHEMBL1947
 Ki 8.66 8.66 2.2 1
Thyroid hormone receptor alpha
CHEMBL1860
 Ki 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 0.14 nM 9.85 Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine rec... 7861417
Thyroid hormone receptor beta IC50 = 0.16 nM 9.8 Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine rec... 7861417
Thyroid hormone receptor beta IC50 = 0.23 nM 9.64 Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine rec... 7861417
Thyroid hormone receptor beta Ki = 2.17 nM 8.66 Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 t... 23276448
Thyroid hormone receptor alpha Ki = 40.0 nM 7.4 Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 ... 23276448

Literature References

PubMed DOI Target Context # Activities
7861417 10.1021/jm00004a015 Rattus norvegicus 5
7861417 10.1021/jm00004a015 Thyroid hormone receptor beta 4
23276448 10.1016/j.bmc.2012.12.002 Thyroid hormone receptor beta 3
23276448 10.1016/j.bmc.2012.12.002 Thyroid hormone receptor alpha 3
23276448 10.1016/j.bmc.2012.12.002 Unchecked 1

Data from ChEMBL 36 via Core Engine