Compound Detail

CHEMBL370492

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CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370492
Phase	Preclinical
Structure Type	MOL
InChI Key	XOLNOXKBNUFEQH-XNTDXEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

6.06

ALogP

HBA

HBD

79.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.2

IC50 1 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	Ki	7.2	7.2	63.1	1
Estrogen receptor CHEMBL206	Ki	6.9	6.9	125.9	1
Estrogen receptor CHEMBL2093866	IC50	6.9	6.9	125.9	1

Parameter	Value	Units	Species
CL	11.22	mL.min-1.g-1	Homo sapiens
CL	38.9	uL.min-1.(10^6cells)-1	Homo sapiens
CL	102.33	uL.min-1.(10^6cells)-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	Ki	=	63.1	nM	7.2	Binding affinity for human estrogen receptor beta	15771467
Estrogen receptor	IC50	=	125.89	nM	6.9	pIC50 for 1 nM estradiol-induced Ishikawa cell proliferation	15771467
Estrogen receptor	Ki	=	125.89	nM	6.9	Binding affinity for human estrogen receptor alpha	15771467

PubMed	DOI	Target Context	# Activities
15771467	10.1021/jm040154f	Estrogen receptor	4
-	10.6019/CHEMBL3301361	ADMET	4
-	10.6019/CHEMBL3301361	No relevant target	4
15771467	10.1021/jm040154f	Estrogen receptor beta	1

Data from ChEMBL 36 via Core Engine