Compound Detail

CHEMBL438596

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CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL438596
Phase	Preclinical
Structure Type	BOTH
InChI Key	FTGJNWCPPLBYMR-VTQDGRDPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1289.5

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C63H84N16O14
MW	1289.46

Activity Summary

EC50 10 meas. best 8.49

Ki 10 meas. best 7.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL259	EC50	8.49	7.231	3.2	10
Melanocortin receptor 4 CHEMBL259	Ki	7.54	6.685	29.0	10

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	EC50	=	3.2	nM	8.49	Agonist activity at the mutant MC4R F184A expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	EC50	=	9.5	nM	8.02	Agonist activity at the mutant MC4R Y287F expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	EC50	=	11.0	nM	7.96	Agonist activity at the human wild type MC4R expressed in HEK293 cells by cAMP a...	16451057
Melanocortin receptor 4	EC50	=	12.0	nM	7.92	Agonist activity at the mutant MC4R Y268F expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	Ki	=	29.0	nM	7.54	Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 c...	16451057
Melanocortin receptor 4	Ki	=	59.0	nM	7.23	Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK29...	16451057
Melanocortin receptor 4	Ki	=	83.0	nM	7.08	Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 c...	16451057
Melanocortin receptor 4	Ki	=	90.0	nM	7.05	Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 c...	16451057
Melanocortin receptor 4	EC50	=	108.0	nM	6.97	Agonist activity at the mutant MC4R F184L expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	Ki	=	111.0	nM	6.96	Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 c...	16451057
Melanocortin receptor 4	Ki	=	173.0	nM	6.76	Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 c...	16451057
Melanocortin receptor 4	EC50	=	202.0	nM	6.7	Agonist activity at the mutant MC4R I125A expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	EC50	=	250.0	nM	6.6	Agonist activity at the mutant MC4R I129A expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	EC50	=	250.0	nM	6.6	Agonist activity at the mutant MC4R I291A expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	EC50	=	270.0	nM	6.57	Agonist activity at the mutant MC4R Y268A expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	EC50	=	328.0	nM	6.48	Agonist activity at the mutant MC4R Y287A expressed in HEK293 cells by cAMP accu...	16451057
Melanocortin receptor 4	Ki	=	407.0	nM	6.39	Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 c...	16451057
Melanocortin receptor 4	Ki	=	710.0	nM	6.15	Displacement of [125I]NDP-alpha-MSH from mutant MC4R I129A expressed in HEK293 c...	16451057
Melanocortin receptor 4	Ki	=	1370.0	nM	5.86	Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 c...	16451057
Melanocortin receptor 4	Ki	=	1490.0	nM	5.83	Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 c...	16451057

Literature References

PubMed	DOI	Target Context	# Activities
16451057	10.1021/jm050780s	Melanocortin receptor 4	30

Data from ChEMBL 36 via Core Engine