Compound Detail

CHEMBL428801

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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](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428801
Phase	Preclinical
Structure Type	BOTH
InChI Key	NVIBFTUPAARCBA-MYGWSCCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1150.1

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H68IN15O9
MW	1150.09

Activity Summary

EC50 6 meas. best 10.26

Kd 3 meas. best 10.3

IC50 2 meas. best 8.74

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	Kd	10.3	10.3	0.1	1
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	10.26	10.26	0.1	2
Melanocyte-stimulating hormone receptor CHEMBL4077	EC50	9.72	9.72	0.2	1
Melanocortin receptor 4 CHEMBL259	Kd	9.7	9.7	0.2	1
Melanocortin receptor 4 CHEMBL259	EC50	9.24	9.24	0.6	1
Melanocortin receptor 5 CHEMBL4489	EC50	9.16	9.16	0.7	1
Melanocortin receptor 3 CHEMBL4644	EC50	8.95	8.95	1.1	1
Melanocortin receptor 3 CHEMBL4644	IC50	8.74	8.74	1.8	1
Melanocortin receptor 4 CHEMBL259	IC50	8.6	8.6	2.5	1
Melanocortin receptor 3 CHEMBL4644	Kd	8.3	8.3	5.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	Kd	=	0.05012	nM	10.3	Evaluated for antagonist activity at cloned mammalian MC1 receptor in frog (Rana...	7658432
Melanocyte-stimulating hormone receptor	EC50	=	0.055	nM	10.26	Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-...	7658432
Melanocyte-stimulating hormone receptor	EC50	=	0.055	nM	10.26	Evaluated for agonist activity at cloned mammalian human MSH1 receptor	7658432
Melanocyte-stimulating hormone receptor	EC50	=	0.19	nM	9.72	Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R...	7658432
Melanocortin receptor 4	Kd	=	0.1995	nM	9.7	Evaluated for partial agonistic activity at cloned mammalian Melanocortin 4 rece...	7658432
Melanocortin receptor 4	EC50	=	0.573	nM	9.24	Evaluated for agonist activity at cloned mammalian Melanocortin 4 receptor	7658432
Melanocortin receptor 5	EC50	=	0.684	nM	9.16	Evaluated for agonist activity at cloned mammalian mouse Melanocortin 5 receptor	7658432
Melanocortin receptor 3	EC50	=	1.134	nM	8.95	Evaluated for agonist activity at cloned Melanocortin 3 receptor	7658432
Melanocortin receptor 3	IC50	=	1.8	nM	8.74	Inhibitory activity against human Melanocortin 3 receptor	7658432
Melanocortin receptor 4	IC50	=	2.5	nM	8.6	Inhibitory activity against human Melanocortin 4 receptor	7658432
Melanocortin receptor 3	Kd	=	5.012	nM	8.3	Evaluated for partial agonistic activity at cloned mammalian Melanocortin 3 rece...	7658432

Literature References

PubMed	DOI	Target Context	# Activities
7658432	10.1021/jm00018a005	Melanocyte-stimulating hormone receptor	4
7658432	10.1021/jm00018a005	Melanocortin receptor 3	3
7658432	10.1021/jm00018a005	Melanocortin receptor 4	3
7658432	10.1021/jm00018a005	Melanocortin receptor 5	2

Data from ChEMBL 36 via Core Engine