Compound Detail

CHEMBL185412

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Oc1ccc2c(c1)C(c1ccc(C(O)CCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL185412
Phase	Preclinical
Structure Type	MOL
InChI Key	XMVZTBZRGWZAOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.6

MW (Da)

6.31

ALogP

HBA

HBD

63.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.05

Ki 2 meas. best 9.3

EC50 1 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.3	9.175	0.5	2
Estrogen receptor CHEMBL2093866	EC50	9.05	9.05	0.9	1
Estrogen receptor CHEMBL2093866	IC50	9.05	8.165	0.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.5	nM	9.3	Inhibition of [3H]estradiol binding to Estrogen receptor alpha	15380208
Estrogen receptor	EC50	=	0.9	nM	9.05	Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells...	15380208
Estrogen receptor	IC50	=	0.9	nM	9.05	Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati...	15380208
Unchecked	Ki	=	0.9	nM	9.05	Inhibition of [3H]estradiol binding to Estrogen receptor beta	15380208
Estrogen receptor	IC50	=	53.0	nM	7.28	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