Compound Detail

CHEMBL361078

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361078
Phase	Preclinical
Structure Type	MOL
InChI Key	LZACPHWPRDKUPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.1

MW (Da)

3.37

ALogP

HBA

HBD

86.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	8.74	8.74	1.8	2
Estrogen receptor CHEMBL206	IC50	7.52	7.52	30.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.72	6.72	190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	1.8	nM	8.74	Inhibitory concentration against human ER beta expressed in Escherichia coli was...	15456246
Estrogen receptor beta	IC50	=	1.8	nM	8.74	Binding affinity to ERbeta	17459530
Estrogen receptor	IC50	=	30.0	nM	7.52	Inhibitory concentration against human ER alpha expressed in Escherichia coli wa...	15456246
Heat shock protein HSP 90-alpha	IC50	=	190.0	nM	6.72	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
18197612	10.1021/jm701385c	No relevant target	1
18197612	10.1021/jm701385c	SK-BR-3	1
18197612	10.1021/jm701385c	HCT-116	1
17459530	10.1016/j.ejmech.2007.03.002	Estrogen receptor beta	1
21531051	10.1016/j.ejmech.2011.04.018	Unchecked	1

Data from ChEMBL 36 via Core Engine