Compound Detail

CHEMBL4741692

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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](CCCNC(=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](CCCCN)NC(=O)CCOCCOCCOCCOC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741692
Phase	Preclinical
Structure Type	MOL
InChI Key	PHXIMLQVUKNAAN-YTOKKCDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2419.7

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C107H177BrN34O25
MW	2419.71

Activity Summary

EC50 1 meas. best 7.27

IC50 1 meas. best 8.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL2398	IC50	8.48	8.48	3.3	1
Apelin receptor CHEMBL1628481	EC50	7.27	7.27	53.7	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.8	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	IC50	=	3.311	nM	8.48	Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin rec...	33001648
Apelin receptor	EC50	=	53.7	nM	7.27	Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed a...	33001648

Literature References

PubMed	DOI	Target Context	# Activities
33001648	10.1021/acs.jmedchem.0c01395	Apelin receptor	3
33001648	10.1021/acs.jmedchem.0c01395	ADMET	1
33001648	10.1021/acs.jmedchem.0c01395	Mus musculus	1

Data from ChEMBL 36 via Core Engine