Compound Detail

CHEMBL4867913

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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)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4867913
Phase	Preclinical
Structure Type	MOL
InChI Key	KXLOKYQKQCFLHK-UDPUCVFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1616.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C77H113N23O16
MW	1616.90

Activity Summary

EC50 3 meas. best 8.6

Ki 1 meas. best 10.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	Ki	10.1	10.1	0.1	1
Apelin receptor CHEMBL1628481	EC50	8.6	8.0533	2.5	3

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2166.67	ng.hr.mL-1	Rattus norvegicus
CL	23.0	ml/kg.min	Rattus norvegicus
T1/2	5.8	hr	Rattus norvegicus
T1/2	0.3333	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	0.08	nM	10.1	Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rece...	33524256
Apelin receptor	EC50	=	2.5	nM	8.6	Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ...	33524256
Apelin receptor	EC50	=	11.0	nM	7.96	Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ...	33524256
Apelin receptor	EC50	=	25.0	nM	7.6	Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing R...	33524256

Literature References

PubMed	DOI	Target Context	# Activities
33524256	10.1021/acs.jmedchem.0c01941	Apelin receptor	4
33524256	10.1021/acs.jmedchem.0c01941	ADMET	4
33524256	10.1021/acs.jmedchem.0c01941	Angiotensin-converting enzyme 2	1
33524256	10.1021/acs.jmedchem.0c01941	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine