Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL442243

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442243
Phase Preclinical
Structure Type MOL
InChI Key OMBBTXTWYKXWOJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 -0.45

Activity Summary

IC50 3 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 IC50 9.07 9.05 0.9 2
Thyroid hormone receptor alpha
CHEMBL1860
 IC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta IC50 = 0.8511 nM 9.07 Inhibition of thyroid hormone receptor beta 17467994
Thyroid hormone receptor beta IC50 = 0.9333 nM 9.03 Inhibition of human thyroid hormone receptor beta 1 17524652
Thyroid hormone receptor alpha IC50 = 39.81 nM 7.4 Inhibition of thyroid hormone receptor alpha 17467994

Literature References

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