Compound Detail

CHEMBL4876128

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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](Cc1cccc2ccccc12)C(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876128
Phase	Preclinical
Structure Type	MOL
InChI Key	QMMRLPSWPSDJFS-FKFMCLSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1667.0

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C81H115N23O16
MW	1666.96

Activity Summary

EC50 3 meas. best 8.22

Ki 1 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	Ki	9.0	9.0	1.0	1
Apelin receptor CHEMBL1628481	EC50	8.22	7.6133	6.0	3

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	7.8	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	1.01	nM	9.0	Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rece...	33524256
Apelin receptor	EC50	=	6.0	nM	8.22	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 HEK293T cells co-expressing ...	33524256
Apelin receptor	EC50	=	96.0	nM	7.02	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	1

Data from ChEMBL 36 via Core Engine