Compound Detail

CHEMBL2371962

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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]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2371962
Phase	Preclinical
Structure Type	BOTH
InChI Key	TWDTYJMEGITLBP-GEUARITBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1055.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H70N12O9
MW	1055.25

Activity Summary

IC50 4 meas. best 9.14

EC50 3 meas. best 9.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 5 CHEMBL4608	EC50	9.43	9.43	0.4	1
Melanocortin receptor 5 CHEMBL4608	IC50	9.14	9.14	0.7	1
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	8.48	8.48	3.3	1
Melanocyte-stimulating hormone receptor CHEMBL3795	IC50	8.23	8.23	5.9	1
Melanocortin receptor 3 CHEMBL4644	EC50	6.43	6.43	370.0	1
Melanocortin receptor 4 CHEMBL259	IC50	6.24	6.24	570.0	1
Melanocortin receptor 3 CHEMBL4644	IC50	5.85	5.85	1400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 5	EC50	=	0.37	nM	9.43	Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulat...	17455928
Melanocortin receptor 5	IC50	=	0.72	nM	9.14	Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells	17455928
Melanocyte-stimulating hormone receptor	EC50	=	3.3	nM	8.48	Agonist activity at human melanocortin receptor 1b expressed in CHO cells assess...	17455928
Melanocyte-stimulating hormone receptor	IC50	=	5.9	nM	8.23	Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b exp...	17455928
Melanocortin receptor 3	EC50	=	370.0	nM	6.43	Agonist activity at human MC3R expressed in CHO cells assessed as cAMP accumulat...	17455928
Melanocortin receptor 4	IC50	=	570.0	nM	6.24	Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells	17455928
Melanocortin receptor 3	IC50	=	1400.0	nM	5.85	Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells	17455928

Literature References

PubMed	DOI	Target Context	# Activities
17455928	10.1021/jm0614275	Melanocortin receptor 3	3
17455928	10.1021/jm0614275	Melanocyte-stimulating hormone receptor	2
17455928	10.1021/jm0614275	Melanocortin receptor 4	2
17455928	10.1021/jm0614275	Melanocortin receptor 5	2
17455928	10.1021/jm0614275	Unchecked	2
17455928	10.1021/jm0614275	Melanocortin receptor (M4 and M5)	1

Data from ChEMBL 36 via Core Engine