Compound Detail

CHEMBL2151644

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CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC[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](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2151644
Phase	Preclinical
Structure Type	MOL
InChI Key	OBVQYSLSVVSAFM-AUIFEIELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1302.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C64H87N17O13
MW	1302.51

Activity Summary

IC50 2 meas. best 9.21

EC50 1 meas. best 9.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KiSS-1 receptor CHEMBL5413	EC50	9.21	9.21	0.6	1
KiSS-1 receptor CHEMBL5413	IC50	9.21	9.21	0.6	1
KiSS-1 receptor CHEMBL1169599	IC50	8.85	8.85	1.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KiSS-1 receptor	EC50	=	0.62	nM	9.21	Agonist activity at human KISS1R assessed as induction of intracellular calcium ...	22975302
KiSS-1 receptor	IC50	=	0.61	nM	9.21	Binding affinity to human KISS1R	22975302
KiSS-1 receptor	IC50	=	1.4	nM	8.85	Binding affinity to rat KISS1R	22975302

Literature References

PubMed	DOI	Target Context	# Activities
22975302	10.1016/j.bmcl.2012.08.069	KiSS-1 receptor	3
22975302	10.1016/j.bmcl.2012.08.069	Serum	1

Data from ChEMBL 36 via Core Engine