Compound Detail

CHEMBL4100822

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CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)N(C(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100822
Phase	Preclinical
Structure Type	MOL
InChI Key	LKBICTPMPNFGGP-AUADCYOXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1537.8

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C73H112N22O15
MW	1537.84

Activity Summary

EC50 2 meas. best 8.22

Ki 1 meas. best 8.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	Ki	8.35	8.35	4.5	1
Apelin receptor CHEMBL1628481	EC50	8.22	7.485	6.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.2	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	4.5	nM	8.35	Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ r...	29461833
Apelin receptor	EC50	=	6.0	nM	8.22	Activity at human APJ receptor expressed in HEK293 cells assessed as dissociatio...	29461833
Apelin receptor	EC50	=	179.0	nM	6.75	Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed a...	29461833

Literature References

PubMed	DOI	Target Context	# Activities
29461833	10.1021/acs.jmedchem.7b01353	Apelin receptor	3
29461833	10.1021/acs.jmedchem.7b01353	Plasma	1

Data from ChEMBL 36 via Core Engine