Compound Detail

CHEMBL267479

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CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL267479
Phase	Preclinical
Structure Type	BOTH
InChI Key	CJOYXTISFFPSGA-OHOMDISFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2215.6

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C95H159N31O28S
MW	2215.57

Activity Summary

IC50 2 meas. best 6.27

EC50 1 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide S receptor CHEMBL5497	EC50	6.72	6.72	190.6	1
Neuropeptide S receptor CHEMBL5497	IC50	6.27	6.03	537.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide S receptor	EC50	=	190.55	nM	6.72	Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as...	17696420
Neuropeptide S receptor	IC50	=	537.03	nM	6.27	Antagonist activity at mouse NPSR expressed in HEK293 cells assessed as inhibiti...	17696420
Neuropeptide S receptor	IC50	=	1621.81	nM	5.79	Antagonist activity at mouse NPSR expressed in HEK293 cells assessed as inhibiti...	17696420

Literature References

PubMed	DOI	Target Context	# Activities
17696420	10.1021/jm0706822	Neuropeptide S receptor	4

Data from ChEMBL 36 via Core Engine