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Compound Detail

CHEMBL251090

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O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(C(F)(F)F)cc3)c2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251090
Phase Preclinical
Structure Type MOL
InChI Key LDAQJAHGYVAIQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

560.2
MW (Da)
6.95
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.34
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 C22H15Br2F3O4
MW 560.16
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 2 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
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 6.47 6.47 338.8 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 thyroid hormone receptor beta 17467994
Thyroid hormone receptor alpha IC50 = 338.84 nM 6.47 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