Compound Detail

CHEMBL412698

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CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412698
Phase	Preclinical
Structure Type	BOTH
InChI Key	KEDRBXUCOAMDMD-HFSMTEEUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2004.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C91H138N30O22
MW	2004.29

Activity Summary

IC50 3 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide Y receptor type 2 CHEMBL3309	IC50	9.22	9.22	0.6	1
Neuropeptide Y receptor type 2 CHEMBL4018	IC50	9.01	9.01	1.0	1
Neuropeptide Y receptor type 1 CHEMBL4777	IC50	6.6	6.6	250.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide Y receptor type 2	IC50	=	0.6	nM	9.22	Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short...	10978189
Neuropeptide Y receptor type 2	IC50	=	0.98	nM	9.01	Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line	10978189
Neuropeptide Y receptor type 1	IC50	=	250.0	nM	6.6	Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line	10978189

Literature References

PubMed	DOI	Target Context	# Activities
10978189	10.1021/jm000052z	Neuropeptide Y receptor type 2	2
10978189	10.1021/jm000052z	Neuropeptide Y receptor type 1	1
10978189	10.1021/jm000052z	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine