Compound Detail

CHEMBL1161322

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CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1161322
Phase	Preclinical
Structure Type	BOTH
InChI Key	JNEKRCCXHUFBPL-RBGSVQRDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1034.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H71N13O9
MW	1034.23

Activity Summary

IC50 3 meas. best 10.51

Kd 2 meas. best 9.3

EC50 1 meas. best 10.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 5 CHEMBL4608	IC50	10.51	10.51	0.0	1
Melanocortin receptor 5 CHEMBL4608	EC50	10.14	10.14	0.1	1
Melanocortin receptor 4 CHEMBL259	IC50	10.06	10.06	0.1	1
Melanocortin receptor 3 CHEMBL4644	IC50	9.72	9.72	0.2	1
Melanocortin receptor 4 CHEMBL259	Kd	9.3	9.3	0.5	1
Melanocortin receptor 3 CHEMBL4644	Kd	9.0	9.0	1.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 5	IC50	=	0.031	nM	10.51	Binding affinity against human Melanocortin 5 receptor	12431055
Melanocortin receptor 5	EC50	=	0.072	nM	10.14	Binding affinity against human Melanocortin 5 receptor	12431055
Melanocortin receptor 4	IC50	=	0.087	nM	10.06	Binding affinity against human Melanocortin-4 receptor	12431055
Melanocortin receptor 3	IC50	=	0.19	nM	9.72	Binding affinity for human Melanocortin-3 receptor	12431055
Melanocortin receptor 4	Kd	=	0.5012	nM	9.3	pA2 value for human Melanocortin-4 receptor	12431055
Melanocortin receptor 3	Kd	=	1.0	nM	9.0	pA2 value for human Melanocortin-3 receptor	12431055

Literature References

PubMed	DOI	Target Context	# Activities
12431055	10.1021/jm0202526	Melanocortin receptor 3	3
12431055	10.1021/jm0202526	Melanocortin receptor 5	3
12431055	10.1021/jm0202526	Melanocortin receptor 4	2

Data from ChEMBL 36 via Core Engine