Compound Detail

CHEMBL3578018

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CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3578018
Phase	Preclinical
Structure Type	MOL
InChI Key	KDBNIHDNBCRMOL-CAPRCHIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2985.6

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C145H218N40O29
MW	2985.59

Activity Summary

EC50 4 meas. best 8.7

IC50 4 meas. best 8.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide Y receptor type 2 CHEMBL4018	EC50	8.7	8.7	2.0	2
Neuropeptide Y receptor type 2 CHEMBL4018	IC50	8.02	8.015	9.6	2
Growth hormone secretagogue receptor type 1 CHEMBL4616	IC50	7.15	7.15	70.4	2
Growth hormone secretagogue receptor type 1 CHEMBL4616	EC50	7.0	6.98	100.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide Y receptor type 2	EC50	=	2.0	nM	8.7	Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells co...	25905598
Neuropeptide Y receptor type 2	EC50	=	1.995	nM	8.7	Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells co...	25905598
Neuropeptide Y receptor type 2	IC50	=	9.55	nM	8.02	Displacement of [125I]PYY from human neuropeptide Y Y2 receptor expressed in HEK...	25905598
Neuropeptide Y receptor type 2	IC50	=	9.7	nM	8.01	Displacement of [125I]PYY from human neuropeptide Y Y2 receptor expressed in HEK...	25905598
Growth hormone secretagogue receptor type 1	IC50	=	70.4	nM	7.15	Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed i...	25905598
Growth hormone secretagogue receptor type 1	IC50	=	70.79	nM	7.15	Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed i...	25905598
Growth hormone secretagogue receptor type 1	EC50	=	100.0	nM	7.0	Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells asses...	25905598
Growth hormone secretagogue receptor type 1	EC50	=	109.6	nM	6.96	Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells asses...	25905598

Literature References

PubMed	DOI	Target Context	# Activities
25905598	10.1021/jm501702q	Growth hormone secretagogue receptor type 1	5
25905598	10.1021/jm501702q	Neuropeptide Y receptor type 2	5
25905598	10.1021/jm501702q	Neuropeptide Y receptor type 1	1
25905598	10.1021/jm501702q	Neuropeptide Y receptor type 4	1
25905598	10.1021/jm501702q	Neuropeptide Y receptor type 5	1

Data from ChEMBL 36 via Core Engine