Compound Detail

CHEMBL185064

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Oc1ccc2c3c(sc2c1)Cc1ccccc1C3c1ccc(C(O)CCN2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL185064
Phase	Preclinical
Structure Type	MOL
InChI Key	VAYMOEILCNGWNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.6

MW (Da)

6.60

ALogP

HBA

HBD

43.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.77

Ki 2 meas. best 8.62

EC50 1 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.62	8.45	2.4	2
Estrogen receptor CHEMBL2093866	EC50	8.46	8.46	3.5	1
Estrogen receptor CHEMBL2093866	IC50	7.77	6.96	17.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2.4	nM	8.62	Inhibition of [3H]estradiol binding to Estrogen receptor alpha	15380208
Estrogen receptor	EC50	=	3.5	nM	8.46	Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells...	15380208
Unchecked	Ki	=	5.3	nM	8.28	Inhibition of [3H]estradiol binding to Estrogen receptor beta	15380208
Estrogen receptor	IC50	=	17.0	nM	7.77	Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati...	15380208
Estrogen receptor	IC50	=	710.0	nM	6.15	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