Compound Detail

CHEMBL5069811

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5069811
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSWFQGNKQQFSKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

4.56

ALogP

HBA

HBD

53.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	6.07	6.07	861.0	1
Estrogen receptor CHEMBL206	IC50	5.75	5.75	1770.0	1
MCF7 CHEMBL387	IC50	4.38	4.38	41200.0	1
MCF-10A CHEMBL614321	IC50	4.23	4.23	58700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	861.0	nM	6.07	Inhibition of human aromatase assessed as reduction in fluorescence intensity pr...	34364162
Estrogen receptor	IC50	=	1770.0	nM	5.75	Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarizat...	34364162
MCF7	IC50	=	41200.0	nM	4.38	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34364162
MCF-10A	IC50	=	58700.0	nM	4.23	Antiproliferative activity against human MCF-10A cells assessed as reduction in ...	34364162

PubMed	DOI	Target Context	# Activities
34364162	10.1016/j.ejmech.2021.113733	Aromatase	1
34364162	10.1016/j.ejmech.2021.113733	Estrogen receptor	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