Compound Detail

CHEMBL536733

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CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL536733
Phase	Preclinical
Structure Type	MOL
InChI Key	BUCLTGYHCZKFSR-UHFFFAOYSA-N
Parent Compound	CHEMBL243789
Active Moiety	CHEMBL243789

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

6.27

ALogP

HBA

HBD

76.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.07

Ki 2 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL2724	Ki	9.29	9.29	0.5	1
Estrogen receptor CHEMBL2093866	IC50	9.07	8.52	0.9	2
Estrogen receptor beta CHEMBL3021	Ki	8.87	8.87	1.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	Ki	=	0.51	nM	9.29	Binding affinity for rat estrogen receptor alpha	16250633
Estrogen receptor	IC50	=	0.86	nM	9.07	Half maximal inhibitory concentration against estrogen-induced proliferation of ...	16250633
Estrogen receptor beta	Ki	=	1.36	nM	8.87	Binding affinity for rat estrogen receptor beta	16250633
Estrogen receptor	IC50	=	10.7	nM	7.97	Inhibitory concentration against estrogen-induced proliferation of Ishikawa uter...	16250633

PubMed	DOI	Target Context	# Activities
16250633	10.1021/jm050723z	Estrogen receptor	4
16250633	10.1021/jm050723z	Estrogen receptor beta	1

Data from ChEMBL 36 via Core Engine