Compound Detail

CHEMBL183685

Enter ChEMBL ID:

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

Oc1ccc2c(ccc3cc4ccc(O)cc4c(-c4ccc(OCCN5CCCCC5)cc4)c32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL183685
Phase	Preclinical
Structure Type	MOL
InChI Key	DLUHBPYUABWXMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

7.09

ALogP

HBA

HBD

52.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.24

Ki 2 meas. best 9.3

EC50 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.3	9.2	0.5	2
Estrogen receptor CHEMBL2093866	EC50	8.0	8.0	10.0	1
Estrogen receptor CHEMBL2093866	IC50	7.24	6.665	57.0	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 beta	15380208
Unchecked	Ki	=	0.8	nM	9.1	Inhibition of [3H]estradiol binding to Estrogen receptor alpha	15380208
Estrogen receptor	EC50	=	10.0	nM	8.0	Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells...	15380208
Estrogen receptor	IC50	=	57.0	nM	7.24	Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati...	15380208
Estrogen receptor	IC50	=	820.0	nM	6.09	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