Compound Detail

CHEMBL369991

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL369991
Phase	Preclinical
Structure Type	MOL
InChI Key	XWXPYFOXMZUJSC-CFFQFHGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.5

MW (Da)

4.62

ALogP

HBA

HBD

40.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.44

EC50 2 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	EC50	6.6	6.6	252.0	1
Estrogen receptor beta CHEMBL242	IC50	6.44	6.44	361.0	1
Estrogen receptor CHEMBL206	EC50	6.14	6.14	719.0	1
Estrogen receptor CHEMBL206	IC50	5.52	5.52	3042.0	1
Androgen receptor CHEMBL1871	IC50	5.42	5.42	3767.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	EC50	=	252.0	nM	6.6	Effect on transactivation of ALP gene expression in HEK293 cells transfected wit...	16309907
Estrogen receptor beta	IC50	=	361.0	nM	6.44	Binding affinity to human ERbeta	16309907
Estrogen receptor	EC50	=	719.0	nM	6.14	Effect on transactivation of ALP gene expression in HEK293 cells transfected wit...	16309907
Estrogen receptor	IC50	=	3042.0	nM	5.52	Binding affinity to human ERalpha	16309907
Androgen receptor	IC50	=	3767.0	nM	5.42	Inhibitory activity against AR	16309907

PubMed	DOI	Target Context	# Activities
16309907	10.1016/j.bmcl.2005.11.014	Estrogen receptor	4
16309907	10.1016/j.bmcl.2005.11.014	Estrogen receptor beta	2
16309907	10.1016/j.bmcl.2005.11.014	Androgen receptor	1
16309907	10.1016/j.bmcl.2005.11.014	Unchecked	1

Data from ChEMBL 36 via Core Engine