Compound Detail

CHEMBL5278191

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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](CC(C)C)N(C)C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278191
Phase	Preclinical
Structure Type	MOL
InChI Key	UJXRCAJMTHSUMP-DMRUZIJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2215.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C98H161BrN34O20
MW	2215.49

Activity Summary

EC50 1 meas. best 6.56

Ki 1 meas. best 8.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL2398	Ki	8.85	8.85	1.4	1
Apelin receptor CHEMBL1628481	EC50	6.56	6.56	275.4	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	5.63	hr	Homo sapiens
T1/2	0.38	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	1.413	nM	8.85	Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expr...	34458742
Apelin receptor	EC50	=	275.42	nM	6.56	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	ADMET	2
34458742	10.1039/D1MD00120E	Apelin receptor	2
34458742	10.1039/D1MD00120E	Mus musculus	2
34458742	10.1039/D1MD00120E	Neprilysin	1

Data from ChEMBL 36 via Core Engine