Compound Detail

CHEMBL4780010

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CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780010
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNKAQFFGYOHVEV-GXTUYBNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1318.6

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C67H95N15O13
MW	1318.59

Activity Summary

EC50 3 meas. best 7.72

Ki 1 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	EC50	7.72	6.6533	19.0	3
Apelin receptor CHEMBL1628481	Ki	7.72	7.72	19.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	EC50	=	19.0	nM	7.72	Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing G...	33350824
Apelin receptor	Ki	=	19.0	nM	7.72	Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rec...	33350824
Apelin receptor	EC50	=	381.0	nM	6.42	Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing R...	33350824
Apelin receptor	EC50	=	1525.0	nM	5.82	Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ...	33350824

Literature References

PubMed	DOI	Target Context	# Activities
33350824	10.1021/acs.jmedchem.0c01547	Apelin receptor	4

Data from ChEMBL 36 via Core Engine