Compound Detail

CHEMBL3343995

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COc1ccccc1C(=O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3343995
Phase	Preclinical
Structure Type	MOL
InChI Key	XBBNZGWNCBWFDK-LKUDQCMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.6

MW (Da)

5.73

ALogP

HBA

HBD

29.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mas-related G-protein coupled receptor member X1 CHEMBL5850	IC50	7.3	6.6333	50.0	3
Mas-related G-protein coupled receptor member X1 CHEMBL3341575	IC50	6.99	6.565	103.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mas-related G-protein coupled receptor member X1	IC50	=	50.0	nM	7.3	Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene as...	-
Mas-related G-protein coupled receptor member X1	IC50	=	103.0	nM	6.99	Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellul...	-
Mas-related G-protein coupled receptor member X1	IC50	=	320.0	nM	6.5	Binding affinity to recombinant MrgX1 (unknown origin) by chromatography-based t...	-
Mas-related G-protein coupled receptor member X1	IC50	=	730.0	nM	6.14	Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action pote...	-
Mas-related G-protein coupled receptor member X1	IC50	=	800.0	nM	6.1	Antagonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay	25288495

PubMed	DOI	Target Context	# Activities
25288495	10.1016/j.bmc.2014.09.025	Mas-related G-protein coupled receptor member X1	1

Data from ChEMBL 36 via Core Engine