Compound Detail

CHEMBL93793

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Cc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93793
Phase	Preclinical
Structure Type	MOL
InChI Key	ATTRNIIVHKTCGI-IAPPQJPRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.6

MW (Da)

6.24

ALogP

HBA

HBD

62.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	8.7	8.48	2.0	2
Estrogen receptor beta CHEMBL242	IC50	7.33	7.015	46.2	2

Parameter	Value	Units	Species
CL	51.0	mL.min-1.kg-1	Rattus norvegicus
F	6.0	%	Rattus norvegicus
T1/2	2.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	2.0	nM	8.7	Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a...	15125925
Estrogen receptor	IC50	=	5.5	nM	8.26	Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans...	15125925
Estrogen receptor beta	IC50	=	46.2	nM	7.33	Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b...	15125925
Estrogen receptor beta	IC50	=	199.8	nM	6.7	Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans...	15125925

PubMed	DOI	Target Context	# Activities
15125925	10.1016/j.bmcl.2004.03.074	Estrogen receptor	4
15125925	10.1016/j.bmcl.2004.03.074	Rattus norvegicus	3
15125925	10.1016/j.bmcl.2004.03.074	Estrogen receptor beta	2

Data from ChEMBL 36 via Core Engine