Compound Detail

CHEMBL218455

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CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218455
Phase	Preclinical
Structure Type	BOTH
InChI Key	HJSQTFAEDKLUPO-YVBXOHQISA-M
Parent Compound	CHEMBL1206136
Active Moiety	CHEMBL1206136

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1092.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H68N9NaO15S
MW	1114.22

Activity Summary

EC50 2 meas. best 8.35

Ki 2 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholecystokinin receptor type A CHEMBL3501	Ki	8.52	8.0	3.0	2
Cavia porcellus CHEMBL369	EC50	8.35	7.95	4.5	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholecystokinin receptor type A	Ki	=	3.0	nM	8.52	The compound was tested for the inhibition of [3H]propionyl specific binding to ...	2464062
Cavia porcellus	EC50	=	4.5	nM	8.35	The compound was tested for the agonistic activity of amylase secretion by Guine...	2464062
Cavia porcellus	EC50	=	28.0	nM	7.55	The compound was tested for the agonistic activity of contractile activities of ...	2464062
Cholecystokinin receptor type A	Ki	=	33.0	nM	7.48	The compound was tested for the inhibition of [3H]propionyl specific binding to ...	2464062

Literature References

PubMed	DOI	Target Context	# Activities
2464062	10.1021/jm00122a026	Cholecystokinin receptor type A	2
2464062	10.1021/jm00122a026	Cavia porcellus	2

Data from ChEMBL 36 via Core Engine