Compound Detail

CHEMBL239938

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CCN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL239938
Phase	Preclinical
Structure Type	MOL
InChI Key	VUKNMDADKKJFMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.3

MW (Da)

3.26

ALogP

HBA

HBD

43.7

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.24

IC50 2 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	7.08	7.08	83.0	1
Estrogen receptor beta CHEMBL242	EC50	6.24	6.24	580.0	1
Estrogen receptor CHEMBL206	IC50	5.85	5.85	1410.0	1
Estrogen receptor CHEMBL206	EC50	4.61	4.61	24330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	83.0	nM	7.08	Displacement of [3H]17beta-estradiol from recombinant human ERbeta	17574424
Estrogen receptor beta	EC50	=	580.0	nM	6.24	Agonist activity at human ERbeta expressed in yeast AH109 by yeast two hybrid as...	17574424
Estrogen receptor	IC50	=	1410.0	nM	5.85	Displacement of [3H]17beta-estradiol from recombinant human ERalpha	17574424
Estrogen receptor	EC50	=	24330.0	nM	4.61	Agonist activity at human ERalpha expressed in yeast AH109 by yeast two hybrid a...	17574424

PubMed	DOI	Target Context	# Activities
17574424	10.1016/j.bmc.2007.05.071	Estrogen receptor	2
17574424	10.1016/j.bmc.2007.05.071	Estrogen receptor beta	2
17574424	10.1016/j.bmc.2007.05.071	Unchecked	2
17574424	10.1016/j.bmc.2007.05.071	Mus musculus	2

Data from ChEMBL 36 via Core Engine