Compound Detail

CHEMBL384035

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CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384035
Phase	Preclinical
Structure Type	BOTH
InChI Key	CSXIDZJPJYRGSK-UJKKYYSESA-N

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	C52H69N9O15S
MW	1092.24

Activity Summary

IC50 8 meas. best 9.7

EC50 7 meas. best 10.3

Ki 6 meas. best 9.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pancreatic alpha-amylase CHEMBL2045	EC50	10.3	10.3	0.1	1
Rattus norvegicus CHEMBL376	EC50	10.3	9.7167	0.1	3
Mus musculus CHEMBL375	Ki	9.89	9.89	0.1	1
Cavia porcellus CHEMBL369	EC50	9.8	9.23	0.2	3
Cholecystokinin receptor CHEMBL2111334	Ki	9.72	9.72	0.2	1
Gastrin/cholecystokinin type B receptor CHEMBL298	IC50	9.7	9.5933	0.2	3
Gastrin/cholecystokinin type B receptor CHEMBL298	Ki	9.64	9.64	0.2	1
Cholecystokinin receptor CHEMBL2095185	IC50	9.52	9.52	0.3	1
Cholecystokinin receptor type A CHEMBL3501	IC50	9.03	9.03	0.9	1
Cholecystokinin receptor type A CHEMBL3501	Ki	9.03	9.03	0.9	1
Cholecystokinin receptor CHEMBL2096986	IC50	8.82	8.82	1.5	1
Gastrin/cholecystokinin type B receptor CHEMBL3508	IC50	8.64	8.64	2.3	2
Cavia porcellus CHEMBL369	Ki	8.54	8.54	2.9	1
Cholecystokinin receptor type A CHEMBL2871	Ki	8.37	8.37	4.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	0.05	nM	10.3	The compound was tested for its ability to stimulate amylase secretion from rat ...	-
Pancreatic alpha-amylase	EC50	=	0.05	nM	10.3	Tested in vitro for amylase release from rat pancreatic acini	7692048
Rattus norvegicus	EC50	=	0.05	nM	10.3	Ability of compound to stimulate in vitro amylase release from rat pancreatic ac...	2477546
Mus musculus	Ki	=	0.13	nM	9.89	Potency in displacing [3H]propionyl-CCK-8 from mouse brain membranes.	2452253
Cavia porcellus	EC50	=	0.16	nM	9.8	Agonist activity by measuring the effect on amylase secretion from guinea pig ac...	2452253
Cholecystokinin receptor	Ki	=	0.191	nM	9.72	Binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific bindi...	2438407
Gastrin/cholecystokinin type B receptor	IC50	=	0.2	nM	9.7	Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from jurk...	7692048
Gastrin/cholecystokinin type B receptor	Ki	=	0.23	nM	9.64	Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes	2724293
Gastrin/cholecystokinin type B receptor	IC50	=	0.29	nM	9.54	In vitro binding affinity against Cholecystokinin type B receptor in guinea pig ...	-
Gastrin/cholecystokinin type B receptor	IC50	=	0.29	nM	9.54	Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guin...	7692048
Cholecystokinin receptor	IC50	=	0.3	nM	9.52	Ability of compound to Inhibit the binding of [125I]BH-CCK-8 to Cholecystokinin ...	2477546
Cavia porcellus	EC50	=	0.4	nM	9.4	Agonist activity by measuring the ability to stimulate the contraction of the is...	2452253
Cholecystokinin receptor type A	IC50	=	0.93	nM	9.03	In vitro ability to inhibit [3H]propionyl-CCK-8 binding to Cholecystokinin type ...	8126703
Cholecystokinin receptor type A	Ki	=	0.93	nM	9.03	Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes	2724293
Cholecystokinin receptor	IC50	=	1.5	nM	8.82	Ability of compound to Inhibit the binding of [125I]BH-CCK-8 to Cholecystokinin ...	2477546
Gastrin/cholecystokinin type B receptor	IC50	=	2.3	nM	8.64	In vitro binding affinity against Cholecystokinin type B receptor of rat pancrea...	-
Gastrin/cholecystokinin type B receptor	IC50	=	2.3	nM	8.64	Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B recepto...	7692048
Rattus norvegicus	EC50	=	2.8	nM	8.55	Evaluated for agonist activity measured as amylase secretion by rat pancreas	2438407
Cavia porcellus	Ki	=	2.9	nM	8.54	Potency in displacing [3H]Boc(Nle28,Nle31)-CCk27-33 from guinea pig pancreatic a...	2452253
Cavia porcellus	EC50	=	3.2	nM	8.49	Evaluated for contractile activities of guinea pig ileum for agonistic activity	2438407

Literature References

PubMed	DOI	Target Context	# Activities
7692048	10.1021/jm00072a024	Gastrin/cholecystokinin type B receptor	3
2452253	10.1021/jm00400a013	Cavia porcellus	3
2477546	10.1021/jm00130a018	Cholecystokinin receptor	2
-	10.1016/S0960-894X(00)80679-4	Gastrin/cholecystokinin type B receptor	2
2477546	10.1021/jm00130a018	Rattus norvegicus	1
-	10.1016/S0960-894X(00)80679-4	Rattus norvegicus	1
2438407	10.1021/jm00389a002	Cholecystokinin receptor	1
2438407	10.1021/jm00389a002	Cholecystokinin receptor type A	1
2438407	10.1021/jm00389a002	Rattus norvegicus	1
2438407	10.1021/jm00389a002	Cavia porcellus	1
7692048	10.1021/jm00072a024	Pancreatic alpha-amylase	1
2452253	10.1021/jm00400a013	Mus musculus	1
8126703	10.1021/jm00031a013	Cholecystokinin receptor type A	1
2724293	10.1021/jm00126a007	Gastrin/cholecystokinin type B receptor	1
2724293	10.1021/jm00126a007	Cholecystokinin receptor type A	1
2724293	10.1021/jm00126a007	Unchecked	1

Data from ChEMBL 36 via Core Engine