Compound Detail

CHEMBL5282440

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CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5282440
Phase	Preclinical
Structure Type	MOL
InChI Key	USCABJRKNKEWAR-HXZHMABRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1636.8

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C73H115BrN22O16
MW	1636.77

Activity Summary

EC50 1 meas. best 8.43

Ki 1 meas. best 9.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL2398	Ki	9.43	9.43	0.4	1
Apelin receptor CHEMBL1628481	EC50	8.43	8.43	3.7	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	21.91	hr	Homo sapiens
T1/2	2.58	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	0.3715	nM	9.43	Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expr...	34458742
Apelin receptor	EC50	=	3.715	nM	8.43	Activation of recombinant human APJ receptor expressed in rat Chem-5 cells asses...	34458742

Literature References

PubMed	DOI	Target Context	# Activities
34458742	10.1039/D1MD00120E	Apelin receptor	2
34458742	10.1039/D1MD00120E	Mus musculus	2
34458742	10.1039/D1MD00120E	Neprilysin	1
34458742	10.1039/D1MD00120E	ADMET	1

Data from ChEMBL 36 via Core Engine