Compound Detail

CHEMBL5082681

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CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1c[nH]cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5082681
Phase	Preclinical
Structure Type	MOL
InChI Key	NYFIMYJVLJJHOI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

3.80

ALogP

HBA

HBD

69.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	6.65	6.65	223.0	2
Aromatase CHEMBL1978	IC50	6.22	6.22	596.0	1
MCF7 CHEMBL387	IC50	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	223.0	nM	6.65	Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarizat...	34364162
Estrogen receptor	IC50	=	223.0	nM	6.65	Induction of degradation of ERalpha in human MCF7 cells at 72 hrs by Western blo...	34364162
Aromatase	IC50	=	596.0	nM	6.22	Inhibition of human aromatase assessed as reduction in fluorescence intensity pr...	34364162
MCF7	IC50	=	58000.0	nM	4.24	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	2
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