Compound Detail

CHEMBL249700

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249700
Phase	Preclinical
Structure Type	MOL
InChI Key	XBIDKWMHMCYHQY-RABCQHRBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.5

MW (Da)

4.87

ALogP

HBA

HBD

20.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.47

EC50 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	7.47	7.47	34.0	1
Androgen receptor CHEMBL1871	IC50	7.4	7.4	40.0	1
Estrogen receptor beta CHEMBL242	EC50	6.68	6.68	210.0	1
Estrogen receptor CHEMBL206	IC50	6.19	6.19	640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	34.0	nM	7.47	Binding affinity at human recombinant ERbeta	17890084
Androgen receptor	IC50	=	40.0	nM	7.4	Binding affinity at AR	17890084
Estrogen receptor beta	EC50	=	210.0	nM	6.68	Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay	17890084
Estrogen receptor	IC50	=	640.0	nM	6.19	Binding affinity at human recombinant ERalpha	17890084

PubMed	DOI	Target Context	# Activities
17890084	10.1016/j.bmcl.2007.09.001	Estrogen receptor	3
17890084	10.1016/j.bmcl.2007.09.001	Estrogen receptor beta	3
17890084	10.1016/j.bmcl.2007.09.001	Unchecked	3
17890084	10.1016/j.bmcl.2007.09.001	Androgen receptor	1

Data from ChEMBL 36 via Core Engine