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Compound Detail

CHEMBL161776

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

Basic Information

ChEMBL ID CHEMBL161776
Phase Preclinical
Structure Type MOL
InChI Key VSAYGQZSNXOWNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.81
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO4
MW 343.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL3917
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 550.0 nM 6.26 Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine rec... 7861417

Literature References

PubMed DOI Target Context # Activities
7861417 10.1021/jm00004a015 Thyroid hormone receptor beta 1

Data from ChEMBL 36 via Core Engine