Compound Detail

CHEMBL216813

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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1Cc2ccccc2C1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216813
Phase	Preclinical
Structure Type	BOTH
InChI Key	NCXMVPIEFNEZND-GQKBICDASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1373.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C65H100N18O13S
MW	1373.69

Activity Summary

IC50 2 meas. best 5.55

EC50 1 meas. best 5.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL4027	IC50	5.55	5.55	2800.0	1
Substance-K receptor CHEMBL4554	IC50	5.41	5.41	3900.0	1
Cavia porcellus CHEMBL369	EC50	5.38	5.38	4168.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	IC50	=	2800.0	nM	5.55	Concentration required to inhibit the specific binding of [125I]BH-SP to Neuroki...	7515443
Substance-K receptor	IC50	=	3900.0	nM	5.41	Concentration required to inhibit the specific binding of [125I]NKA to Neurokini...	7515443
Cavia porcellus	EC50	=	4168.0	nM	5.38	Effective concentration required for its inhibition of nonspecific binding to gu...	7515443

Literature References

PubMed	DOI	Target Context	# Activities
7515443	10.1021/jm00037a009	Substance-P receptor	1
7515443	10.1021/jm00037a009	Substance-K receptor	1
7515443	10.1021/jm00037a009	Neuromedin-K receptor	1
7515443	10.1021/jm00037a009	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine