Compound Detail

CHEMBL4299619

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CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4299619
Phase	Preclinical
Structure Type	MOL
InChI Key	IMIABEFKOHFRBE-XQINHKEHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2237.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C108H141N33O21
MW	2237.53

Activity Summary

EC50 4 meas. best 8.42

IC50 3 meas. best 7.56

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 5 CHEMBL4489	EC50	8.42	8.42	3.8	1
Melanocyte-stimulating hormone receptor CHEMBL4077	EC50	8.36	8.36	4.4	1
Melanocortin receptor 4 CHEMBL3719	EC50	8.04	8.04	9.2	1
Melanocortin receptor 3 CHEMBL4774	EC50	7.7	7.7	20.2	1
Melanocyte-stimulating hormone receptor CHEMBL4077	IC50	7.56	7.56	27.5	1
Melanocortin receptor 4 CHEMBL3719	IC50	7.48	7.48	33.0	1
Melanocortin receptor 3 CHEMBL4774	IC50	5.49	5.49	3250.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 5	EC50	=	3.8	nM	8.42	Agonist activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumu...	26959173
Melanocyte-stimulating hormone receptor	EC50	=	4.4	nM	8.36	Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumu...	26959173
Melanocortin receptor 4	EC50	=	9.2	nM	8.04	Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumu...	26959173
Melanocortin receptor 3	EC50	=	20.2	nM	7.7	Agonist activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumu...	26959173
Melanocyte-stimulating hormone receptor	IC50	=	27.5	nM	7.56	Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated...	26959173
Melanocortin receptor 4	IC50	=	33.0	nM	7.48	Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated...	26959173
Melanocortin receptor 3	IC50	=	3250.0	nM	5.49	Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated...	26959173

Literature References

PubMed	DOI	Target Context	# Activities
26959173	10.1021/acs.jmedchem.5b01894	Melanocortin receptor 3	4
26959173	10.1021/acs.jmedchem.5b01894	Melanocyte-stimulating hormone receptor	4
26959173	10.1021/acs.jmedchem.5b01894	Melanocortin receptor 4	4
26959173	10.1021/acs.jmedchem.5b01894	Melanocortin receptor 5	2

Data from ChEMBL 36 via Core Engine