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Compound Detail

CHEMBL442280

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O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3C(F)(F)F)c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442280
Phase Preclinical
Structure Type MOL
InChI Key HLQWEKCWYZMMLL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.2
MW (Da)
6.80
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13Cl2F3O4
MW 457.23
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 IC50 8.49 8.49 3.2 1
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 7.74 7.74 18.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 3.236 nM 8.49 Inhibition of thyroid hormone receptor beta 17467994
Thyroid hormone receptor alpha IC50 = 18.2 nM 7.74 Inhibition of thyroid hormone receptor alpha 17467994

Literature References

PubMed DOI Target Context # Activities
17467994 10.1016/j.bmc.2007.04.015 Thyroid hormone receptor alpha 1
17467994 10.1016/j.bmc.2007.04.015 Thyroid hormone receptor beta 1

Data from ChEMBL 36 via Core Engine