Compound Detail

CHEMBL503202

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CCC(C)[C@H]1C(=O)Nc2ccc(N3CCC(NC(C)=O)C3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL503202
Phase	Preclinical
Structure Type	MOL
InChI Key	GLKQJMFNFORNFC-RXQDXVOQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

632.7

MW (Da)

5.91

ALogP

HBA

HBD

108.4

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mas-related G-protein coupled receptor member X1 CHEMBL5850	EC50	6.5	6.5	316.2	1
Unchecked CHEMBL612545	EC50	6.4	6.05	398.1	2
Mas-related G-protein coupled receptor member X2 CHEMBL5849	EC50	5.9	5.9	1258.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mas-related G-protein coupled receptor member X1	EC50	=	316.23	nM	6.5	Agonist activity at human MrgX1 receptor	19230660
Unchecked	EC50	=	398.11	nM	6.4	Agonist activity at monkey MrgX1 receptor	19230660
Mas-related G-protein coupled receptor member X2	EC50	=	1258.93	nM	5.9	Agonist activity at human MrgX2 receptor	19230660
Unchecked	EC50	=	1995.26	nM	5.7	Agonist activity at monkey MrgX2 receptor	19230660

PubMed	DOI	Target Context	# Activities
19230660	10.1016/j.bmcl.2009.01.085	Unchecked	4
19230660	10.1016/j.bmcl.2009.01.085	Mas-related G-protein coupled receptor member X2	2
19230660	10.1016/j.bmcl.2009.01.085	Mas-related G-protein coupled receptor member X1	2

Data from ChEMBL 36 via Core Engine