Compound Detail

CHEMBL502132

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL502132
Phase	Preclinical
Structure Type	MOL
InChI Key	FNLDJFVOPARNLY-PRTIIRGTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.7

MW (Da)

6.56

ALogP

HBA

HBD

91.3

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mas-related G-protein coupled receptor member X1 CHEMBL5850	EC50	7.2	7.2	63.1	1
Mas-related G-protein coupled receptor member X2 CHEMBL5849	EC50	6.2	6.2	631.0	1
Unchecked CHEMBL612545	EC50	6.1	5.75	794.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mas-related G-protein coupled receptor member X1	EC50	=	63.1	nM	7.2	Agonist activity at human MrgX1 receptor	19230660
Mas-related G-protein coupled receptor member X2	EC50	=	630.96	nM	6.2	Agonist activity at human MrgX2 receptor	19230660
Unchecked	EC50	=	794.33	nM	6.1	Agonist activity at monkey MrgX1 receptor	19230660
Unchecked	EC50	=	3981.07	nM	5.4	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