Compound Detail

CHEMBL391512

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CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)O)C(C)C)cc2Br)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL391512
Phase	Preclinical
Structure Type	MOL
InChI Key	QDOUMGDWMBUGEC-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.2

MW (Da)

5.60

ALogP

HBA

HBD

95.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.92

IC50 2 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thyroid hormone receptor beta CHEMBL1947	IC50	9.15	9.15	0.7	1
Unchecked CHEMBL612545	EC50	8.92	8.78	1.2	2
Thyroid hormone receptor alpha CHEMBL1860	IC50	8.01	8.01	9.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thyroid hormone receptor beta	IC50	=	0.71	nM	9.15	Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cel...	17543524
Unchecked	EC50	=	1.2	nM	8.92	Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse report...	17543524
Unchecked	EC50	=	2.3	nM	8.64	Activity against TRAF-alpha-1 expressed in CHOK1 cells by alkaline phosphatase r...	17543524
Thyroid hormone receptor alpha	IC50	=	9.8	nM	8.01	Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 ce...	17543524

PubMed	DOI	Target Context	# Activities
17543524	10.1016/j.bmcl.2007.05.049	Unchecked	5
17543524	10.1016/j.bmcl.2007.05.049	Thyroid hormone receptor alpha	1
17543524	10.1016/j.bmcl.2007.05.049	Thyroid hormone receptor beta	1

Data from ChEMBL 36 via Core Engine