Compound Detail

CHEMBL392029

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Oc1ccc(C2Cc3ccc(O)cc3N(CC3CC3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL392029
Phase	Preclinical
Structure Type	MOL
InChI Key	PBOCTFMUGOZFAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

3.65

ALogP

HBA

HBD

43.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.64

EC50 1 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	6.64	6.64	230.0	1
Estrogen receptor CHEMBL206	IC50	5.79	5.52	1630.0	2
Estrogen receptor beta CHEMBL242	EC50	5.16	5.16	6890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	230.0	nM	6.64	Displacement of [3H]17beta-estradiol from recombinant human ERbeta	17574424
Estrogen receptor	IC50	=	1630.0	nM	5.79	Displacement of [3H]17beta-estradiol from recombinant human ERalpha	17574424
Estrogen receptor	IC50	=	5570.0	nM	5.25	Antagonist activity at ERalpha expressed in yeast AH109 assessed as inhibition o...	17574424
Estrogen receptor beta	EC50	=	6890.0	nM	5.16	Agonist activity at human ERbeta expressed in yeast AH109 by yeast two hybrid as...	17574424

PubMed	DOI	Target Context	# Activities
17574424	10.1016/j.bmc.2007.05.071	Estrogen receptor	2
17574424	10.1016/j.bmc.2007.05.071	Estrogen receptor beta	2
17574424	10.1016/j.bmc.2007.05.071	Mus musculus	2
17574424	10.1016/j.bmc.2007.05.071	Unchecked	1

Data from ChEMBL 36 via Core Engine