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Compound Detail

CHEMBL44667

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Cc1cc(NC(=O)C(=O)O)cc(C)c1S(=O)(=O)c1ccc(O)c(C2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44667
Phase Preclinical
Structure Type MOL
InChI Key OJTJYBVJBCPKPZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.91
ALogP
5
HBA
3
HBD
120.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO6S
MW 431.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.9 nM 8.72 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