Compound Detail

CHEMBL266417

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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](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266417
Phase	Preclinical
Structure Type	BOTH
InChI Key	GGYWLZFXFKFWKL-MYJAXEPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1074.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H71N15O9
MW	1074.26

Activity Summary

EC50 6 meas. best 10.44

Ki 3 meas. best 7.7

IC50 2 meas. best 8.74

Kd 2 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	10.44	10.44	0.0	2
Melanocyte-stimulating hormone receptor CHEMBL4077	EC50	10.41	10.41	0.0	1
Melanocortin receptor 5 CHEMBL4489	EC50	9.36	9.36	0.4	1
Melanocortin receptor 4 CHEMBL259	Kd	9.3	9.3	0.5	1
Melanocortin receptor 4 CHEMBL259	IC50	8.74	8.74	1.8	1
Melanocortin receptor 3 CHEMBL4644	EC50	8.55	8.55	2.8	1
Melanocortin receptor 3 CHEMBL4644	IC50	8.48	8.48	3.3	1
Melanocortin receptor 3 CHEMBL4644	Kd	8.3	8.3	5.0	1
Melanocortin receptor 4 CHEMBL259	Ki	7.7	7.7	20.0	1
Melanocortin receptor 5 CHEMBL4608	Ki	7.58	7.58	26.0	1
Melanocortin receptor 5 CHEMBL4608	EC50	7.55	7.55	28.0	1
Melanocortin receptor 3 CHEMBL4644	Ki	6.85	6.85	140.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	EC50	=	0.036	nM	10.44	Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-...	7658432
Melanocyte-stimulating hormone receptor	EC50	=	0.036	nM	10.44	Evaluated for agonist activity at cloned mammalian human MSH1 receptor	7658432
Melanocyte-stimulating hormone receptor	EC50	=	0.039	nM	10.41	Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R...	7658432
Melanocortin receptor 5	EC50	=	0.434	nM	9.36	Evaluated for agonist activity at cloned mammalian mouse Melanocortin 5 receptor	7658432
Melanocortin receptor 4	Kd	=	0.5012	nM	9.3	Evaluated for agonist activity at cloned mammalian Melanocortin 4 receptor	7658432
Melanocortin receptor 4	IC50	=	1.8	nM	8.74	Inhibitory activity against human Melanocortin 4 receptor	7658432
Melanocortin receptor 3	EC50	=	2.813	nM	8.55	Evaluated for agonist activity at cloned Melanocortin 3 receptor	7658432
Melanocortin receptor 3	IC50	=	3.3	nM	8.48	Inhibitory activity against human Melanocortin 3 receptor	7658432
Melanocortin receptor 3	Kd	=	5.012	nM	8.3	Evaluated for partial agonistic activity at cloned mammalian Melanocortin 3 rece...	7658432
Melanocortin receptor 4	Ki	=	20.0	nM	7.7	Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of...	11606131
Melanocortin receptor 5	Ki	=	26.0	nM	7.58	Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of...	11606131
Melanocortin receptor 5	EC50	=	28.0	nM	7.55	Increase in intracellular cAMP in CHO cells expressing human melanocortin recept...	11606131
Melanocortin receptor 3	Ki	=	140.0	nM	6.85	Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of...	11606131

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	2
7658432	10.1021/jm00018a005	Melanocortin receptor 5	2
11606131	10.1021/jm010165y	Melanocortin receptor 5	2
11606131	10.1021/jm010165y	Melanocortin receptor 3	1
11606131	10.1021/jm010165y	Melanocortin receptor 4	1
11606131	10.1021/jm010165y	Melanocortin receptor (M3 and M4)	1
11606131	10.1021/jm010165y	Melanocortin receptor (M4 and M5)	1

Data from ChEMBL 36 via Core Engine