Compound Detail

CHEMBL5072626

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CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCNC/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5072626
Phase	Preclinical
Structure Type	MOL
InChI Key	FYCJWOKHMZXDCO-STOPEUEJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1490.8

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C69H111N21O16
MW	1490.78

Activity Summary

EC50 3 meas. best 8.32

Ki 1 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	Ki	8.6	8.6	2.5	1
Apelin receptor CHEMBL1628481	EC50	8.32	7.2667	4.8	3

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	2.5	nM	8.6	Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expre...	34982553
Apelin receptor	EC50	=	4.8	nM	8.32	Agonist activity at human APJ expressed in HEK293 cell membrane assessed as diss...	34982553
Apelin receptor	EC50	=	137.0	nM	6.86	Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recr...	34982553
Apelin receptor	EC50	=	237.0	nM	6.62	Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment ...	34982553

Literature References

PubMed	DOI	Target Context	# Activities
34982553	10.1021/acs.jmedchem.1c01708	Apelin receptor	7
34982553	10.1021/acs.jmedchem.1c01708	ADMET	1

Data from ChEMBL 36 via Core Engine