Compound Detail

CHEMBL362307

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Oc1ccc2c(-c3cc(Cl)c(O)cc3O)noc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL362307
Phase	Preclinical
Structure Type	MOL
InChI Key	WVZXXBYXJNDMGS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.7

MW (Da)

3.27

ALogP

HBA

HBD

86.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	8.7	8.7	2.0	2
Estrogen receptor CHEMBL206	IC50	7.48	7.48	33.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	7.22	7.22	60.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	2.0	nM	8.7	Inhibitory concentration against human ER beta expressed in Escherichia coli was...	15456246
Estrogen receptor beta	IC50	=	2.0	nM	8.7	Binding affinity to ERbeta	17459530
Estrogen receptor	IC50	=	33.0	nM	7.48	Inhibitory concentration against human ER alpha expressed in Escherichia coli wa...	15456246
Heat shock protein HSP 90-alpha	IC50	=	60.0	nM	7.22	Inhibition of human Hsp90-alpha by fluorescence polarization assay	18197612

PubMed	DOI	Target Context	# Activities
15456246	10.1021/jm049719y	Estrogen receptor	2
15456246	10.1021/jm049719y	Estrogen receptor beta	1
18197612	10.1021/jm701385c	Heat shock protein HSP 90-alpha	1
17459530	10.1016/j.ejmech.2007.03.002	Estrogen receptor beta	1

Data from ChEMBL 36 via Core Engine