Compound Detail

CHEMBL438920

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CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL438920
Phase	Preclinical
Structure Type	BOTH
InChI Key	FHNLUGMXKXPEFR-VKYCMGGFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1578.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C77H103N21O16
MW	1578.80

Activity Summary

IC50 4 meas. best 9.15

EC50 3 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	IC50	9.15	9.15	0.7	1
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	8.7	8.7	2.0	1
Melanocortin receptor 5 CHEMBL4608	IC50	8.3	8.3	5.0	1
Melanocortin receptor 4 CHEMBL259	IC50	8.22	8.22	6.0	1
Melanocortin receptor 3 CHEMBL4644	IC50	8.22	8.22	6.0	1
Melanocortin receptor 4 CHEMBL259	EC50	7.44	7.44	36.0	1
Melanocortin receptor 5 CHEMBL4608	EC50	6.7	6.7	200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	IC50	=	0.7	nM	9.15	Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK2...	15771429
Melanocyte-stimulating hormone receptor	EC50	=	2.0	nM	8.7	Effective concentration for intracellular cAMP accumulation in human melanocorti...	15771429
Melanocortin receptor 5	IC50	=	5.0	nM	8.3	Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK2...	15771429
Melanocortin receptor 3	IC50	=	6.0	nM	8.22	Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK2...	15771429
Melanocortin receptor 4	IC50	=	6.0	nM	8.22	Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK2...	15771429
Melanocortin receptor 4	EC50	=	36.0	nM	7.44	Effective concentration for intracellular cAMP accumulation in human melanocorti...	15771429
Melanocortin receptor 5	EC50	=	200.0	nM	6.7	Effective concentration for intracellular cAMP accumulation in human melanocorti...	15771429

Literature References

PubMed	DOI	Target Context	# Activities
15771429	10.1021/jm049579s	Melanocyte-stimulating hormone receptor	3
15771429	10.1021/jm049579s	Melanocortin receptor 5	3
15771429	10.1021/jm049579s	Melanocortin receptor 4	3
15771429	10.1021/jm049579s	Melanocortin receptor 3	2

Data from ChEMBL 36 via Core Engine