Compound Detail

CHEMBL184976

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Oc1ccc2c3c(ccc2c1)Cc1c(O)cccc1C3c1ccc(OCCN2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL184976
Phase	Preclinical
Structure Type	MOL
InChI Key	DLCGHEAGXLUOOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

6.20

ALogP

HBA

HBD

52.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.54

Ki 2 meas. best 8.96

EC50 1 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL2093866	EC50	9.15	9.15	0.7	1
Unchecked CHEMBL612545	Ki	8.96	8.615	1.1	2
Estrogen receptor CHEMBL2093866	IC50	8.54	7.92	2.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	EC50	=	0.7	nM	9.15	Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells...	15380208
Unchecked	Ki	=	1.1	nM	8.96	Inhibition of [3H]estradiol binding to Estrogen receptor alpha	15380208
Estrogen receptor	IC50	=	2.9	nM	8.54	Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati...	15380208
Unchecked	Ki	=	5.4	nM	8.27	Inhibition of [3H]estradiol binding to Estrogen receptor beta	15380208
Estrogen receptor	IC50	=	50.0	nM	7.3	Antagonist activity as inhibition of 1 nM 17-beta-estradiol stimulated alkaline ...	15380208

PubMed	DOI	Target Context	# Activities
15380208	10.1016/j.bmcl.2004.07.072	Estrogen receptor	6
15380208	10.1016/j.bmcl.2004.07.072	Unchecked	2

Data from ChEMBL 36 via Core Engine