Compound Detail

CHEMBL360410

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Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL360410
Phase	Preclinical
Structure Type	MOL
InChI Key	NBTXJDAHLMMIGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

243.2

MW (Da)

2.61

ALogP

HBA

HBD

86.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	8.46	8.46	3.5	1
Estrogen receptor CHEMBL206	IC50	7.62	7.62	24.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	4.82	4.82	15200.0	1
Unchecked CHEMBL612545	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	3.5	nM	8.46	Inhibitory concentration against human ER beta expressed in Escherichia coli was...	15456246
Estrogen receptor	IC50	=	24.0	nM	7.62	Inhibitory concentration against human ER alpha expressed in Escherichia coli wa...	15456246
Heat shock protein HSP 90-alpha	IC50	=	15200.0	nM	4.82	Inhibition of human Hsp90-alpha by fluorescence polarization assay	18197612
Unchecked	IC50	=	15000.0	nM	4.82	Inhibition of HSP90	20206418

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
20206418	10.1016/j.ejmech.2010.01.016	Unchecked	1

Data from ChEMBL 36 via Core Engine