Compound Detail

CHEMBL5080066

Enter ChEMBL ID:

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

CCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5080066
Phase	Preclinical
Structure Type	MOL
InChI Key	PXUSNQGSDATUKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

4.95

ALogP

HBA

HBD

53.4

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	7.72	7.72	19.0	2
Aromatase CHEMBL1978	IC50	7.64	7.64	23.0	1
MCF7 CHEMBL387	IC50	4.56	4.56	27600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	19.0	nM	7.72	Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarizat...	34364162
Estrogen receptor	IC50	=	19.0	nM	7.72	Induction of degradation of ERalpha in human MCF7 cells at 72 hrs by Western blo...	34364162
Aromatase	IC50	=	23.0	nM	7.64	Inhibition of human aromatase assessed as reduction in fluorescence intensity pr...	34364162
MCF7	IC50	=	27600.0	nM	4.56	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34364162

PubMed	DOI	Target Context	# Activities
34364162	10.1016/j.ejmech.2021.113733	Estrogen receptor	3
34364162	10.1016/j.ejmech.2021.113733	Aromatase	1
34364162	10.1016/j.ejmech.2021.113733	MCF7	1
34364162	10.1016/j.ejmech.2021.113733	MCF-10A	1

Data from ChEMBL 36 via Core Engine