Compound Detail

CHEMBL182342

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Oc1ccc2c(c1)sc1cc3ccc(O)cc3c(-c3ccc(C(O)CCN4CCCCC4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL182342
Phase	Preclinical
Structure Type	MOL
InChI Key	VGFUTXNYAMRULN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

7.20

ALogP

HBA

HBD

63.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.0

Ki 2 meas. best 9.52

EC50 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.52	9.46	0.3	2
Estrogen receptor CHEMBL2093866	IC50	9.0	7.58	1.0	2
Estrogen receptor CHEMBL2093866	EC50	8.8	8.8	1.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.3	nM	9.52	Inhibition of [3H]estradiol binding to Estrogen receptor beta	15380208
Unchecked	Ki	=	0.4	nM	9.4	Inhibition of [3H]estradiol binding to Estrogen receptor alpha	15380208
Estrogen receptor	IC50	=	1.0	nM	9.0	Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati...	15380208
Estrogen receptor	EC50	=	1.6	nM	8.8	Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells...	15380208
Estrogen receptor	IC50	=	690.0	nM	6.16	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