Compound Detail

CHEMBL1087289

Enter ChEMBL ID:

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

Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1087289
Phase	Preclinical
Structure Type	MOL
InChI Key	IRZRURKICLRQNH-SSEXGKCCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.6

MW (Da)

6.08

ALogP

HBA

HBD

51.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	8.0	7.1967	10.0	3
Estrogen receptor beta CHEMBL242	IC50	6.7	6.7	200.0	1

Parameter	Value	Units	Species
AUC	1128.0	ng.hr.mL-1	Rattus norvegicus
Cmax	63.89	nM	Rattus norvegicus
F	9.0	%	Rattus norvegicus
T1/2	5.28	hr	Rattus norvegicus
Tmax	4.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	10.0	nM	8.0	Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta...	19366247
Estrogen receptor	IC50	=	100.0	nM	7.0	Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat...	19366247
Estrogen receptor beta	IC50	=	200.0	nM	6.7	Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluo...	19366247
Estrogen receptor	IC50	=	259.0	nM	6.59	Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-...	19366247

PubMed	DOI	Target Context	# Activities
19366247	10.1021/jm900146e	Rattus norvegicus	6
19366247	10.1021/jm900146e	Estrogen receptor	5
19366247	10.1021/jm900146e	Estrogen receptor beta	1

Data from ChEMBL 36 via Core Engine