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Compound Detail

CHEMBL46796

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Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(-c2ccc(C(F)(F)F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46796
Phase Preclinical
Structure Type MOL
InChI Key HIMNFDXDCZYWQT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
5.51
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3NO5
MW 445.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Inhibition of [125I]L-T3 binding to rat hepatic 3,5,3''-triiodo-L-thyronine rece... 10937719

Literature References

PubMed DOI Target Context # Activities
10937719 10.1016/s0960-894x(00)00309-7 Unchecked 1

Data from ChEMBL 36 via Core Engine