Compound Detail

CHEMBL3417386

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CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3417386
Phase	Preclinical
Structure Type	MOL
InChI Key	BTJKTFFTDMMWKG-WBKVLSSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1541.8

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C72H112N22O16
MW	1541.83

Activity Summary

EC50 2 meas. best 9.2

IC50 1 meas. best 8.82

Ki 1 meas. best 8.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	EC50	9.2	8.835	0.6	2
Apelin receptor CHEMBL1628481	Ki	8.92	8.92	1.2	1
Apelin receptor CHEMBL1628481	IC50	8.82	8.82	1.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	EC50	=	0.63	nM	9.2	Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inh...	25668242
Apelin receptor	Ki	=	1.2	nM	8.92	Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human...	25668242
Apelin receptor	IC50	=	1.5	nM	8.82	Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human...	25668242
Apelin receptor	EC50	=	3.4	nM	8.47	Agonist activity at human APJ receptor expressed in HEK293 cells assessed as ind...	25668242

Literature References

PubMed	DOI	Target Context	# Activities
25668242	10.1021/jm501916k	Apelin receptor	4

Data from ChEMBL 36 via Core Engine