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Compound Detail

CHEMBL394176

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O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(C(F)(F)F)cc3)c2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394176
Phase Preclinical
Structure Type MOL
InChI Key ZOOUPJHRNKSBCT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

562.1
MW (Da)
7.15
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13Br2F3O5
MW 562.13
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 IC50 8.02 8.02 9.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 9.55 nM 8.02 Inhibition of human thyroid hormone receptor beta 1 17524652

Literature References

PubMed DOI Target Context # Activities
17524652 10.1016/j.bmc.2007.05.016 Thyroid hormone receptor beta 1

Data from ChEMBL 36 via Core Engine