Compound Detail

CHEMBL414073

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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL414073
Phase	Preclinical
Structure Type	BOTH
InChI Key	WJCMEGKDEGZUHU-WOUDKVOTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1642.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C78H107N21O19
MW	1642.84

Activity Summary

EC50 2 meas. best 7.33

Ki 2 meas. best 8.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KiSS-1 receptor CHEMBL5413	Ki	8.66	7.875	2.2	2
KiSS-1 receptor CHEMBL5413	EC50	7.33	6.87	46.3	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KiSS-1 receptor	Ki	=	2.2	nM	8.66	Displacement of [125]metastin from metastin receptor	17266198
KiSS-1 receptor	EC50	=	46.3	nM	7.33	Activity at metastin receptor expressed in HEK293 cells by measuring calcium rel...	17266198
KiSS-1 receptor	Ki	=	80.8	nM	7.09	Displacement of [125]metastin from metastin receptor	17266198
KiSS-1 receptor	EC50	=	392.8	nM	6.41	Activity at metastin receptor expressed in HEK293 cells by measuring calcium rel...	17266198

Literature References

PubMed	DOI	Target Context	# Activities
17266198	10.1021/jm0609824	KiSS-1 receptor	4

Data from ChEMBL 36 via Core Engine