Compound Detail

CHEMBL3314207

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CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3314207
Phase	Preclinical
Structure Type	MOL
InChI Key	OSGCBACAAGSGET-JHKIWVEHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1204.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C58H77N17O12
MW	1204.36

Activity Summary

EC50 2 meas. best 9.06

Ki 2 meas. best 10.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KiSS-1 receptor CHEMBL5413	Ki	10.13	10.13	0.1	1
KiSS-1 receptor CHEMBL1169599	Ki	9.89	9.89	0.1	1
KiSS-1 receptor CHEMBL5413	EC50	9.06	9.06	0.9	1
KiSS-1 receptor CHEMBL1169599	EC50	8.22	8.22	6.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KiSS-1 receptor	Ki	=	0.074	nM	10.13	Displacement of radioligand from human KISS1R transfected in CHO cells	24918545
KiSS-1 receptor	Ki	=	0.13	nM	9.89	Displacement of radioligand from rat KISS1R transfected in CHO cells	24918545
KiSS-1 receptor	EC50	=	0.87	nM	9.06	Agonist activity at human KISS1R transfected in CHO cells assessed as intracellu...	24918545
KiSS-1 receptor	EC50	=	6.0	nM	8.22	Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellula...	24918545

Literature References

PubMed	DOI	Target Context	# Activities
24918545	10.1021/jm5005489	KiSS-1 receptor	4
24918545	10.1021/jm5005489	Rattus norvegicus	4

Data from ChEMBL 36 via Core Engine