Compound Detail

CHEMBL120632

TETRAGASTRIN

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CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)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	CHEMBL120632
Name	TETRAGASTRIN
Phase	Preclinical
Structure Type	BOTH
InChI Key	RGYLYUZOGHTBRF-BIHRQFPBSA-N

Known Names

4-7-cholecystokinin-7 (swine) Cck-4 Cholecystokinin tetrapeptide Tetragastrin

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

596.7

MW (Da)

0.45

ALogP

HBA

HBD

209.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Protein
Chirality	Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula	C29H36N6O6S
MW	596.71
Aromatic Rings	3
Heavy Atoms	42
NP-Likeness	-0.07

Activity Summary

Ki 8 meas. best 8.52

IC50 2 meas. best 8.61

EC50 1 meas. best 8.85

Kd 1 meas. best 7.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gastrin/cholecystokinin type B receptor CHEMBL3508	EC50	8.85	8.85	1.4	1
Gastrin/cholecystokinin type B receptor CHEMBL2854	IC50	8.61	8.61	2.5	1
Cholecystokinin receptor CHEMBL2111334	Ki	8.52	8.52	3.0	1
Gastrin/cholecystokinin type B receptor CHEMBL298	Ki	7.98	7.8	10.4	3
Gastrin/cholecystokinin type B receptor CHEMBL298	Kd	7.66	7.66	21.7	1
Gastrin/cholecystokinin type B receptor CHEMBL3508	Ki	7.03	7.03	93.0	2
Cholecystokinin receptor type A CHEMBL2871	IC50	5.37	5.37	4250.0	1
Cholecystokinin receptor type A CHEMBL3501	Ki	4.44	4.44	36133.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gastrin/cholecystokinin type B receptor	EC50	=	1.4	nM	8.85	Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat b...	11020275
Gastrin/cholecystokinin type B receptor	IC50	=	2.45	nM	8.61	Concentration producing half-maximal inhibition of specific binding of [125I]Bol...	-
Cholecystokinin receptor	Ki	=	3.0	nM	8.52	Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral...	3560164
Gastrin/cholecystokinin type B receptor	Ki	=	10.4	nM	7.98	Displacement of non-sulfated CCK-8 from CCKB receptor (unknown origin) expressed...	30395477
Gastrin/cholecystokinin type B receptor	Ki	=	19.5	nM	7.71	Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin t...	9057851
Gastrin/cholecystokinin type B receptor	Ki	=	19.5	nM	7.71	Binding affinity against cholecystokinin type B receptor on guinea pig cortex.	11020275
Gastrin/cholecystokinin type B receptor	Kd	=	21.7	nM	7.66	Binding affinity to CCKB receptor (unknown origin) expressed in HEK cells after ...	30395477
Gastrin/cholecystokinin type B receptor	Ki	=	93.0	nM	7.03	Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin typ...	9057851
Gastrin/cholecystokinin type B receptor	Ki	=	93.0	nM	7.03	Compound was tested for binding affinity against Cholecystokinin type B receptor...	11020275
Cholecystokinin receptor type A	IC50	=	4250.0	nM	5.37	Concentration producing half-maximal inhibition of specific binding of [125I]Bol...	-
Cholecystokinin receptor type A	Ki	=	36133.0	nM	4.44	Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pi...	9057851
Cholecystokinin receptor type A	Ki	=	36133.0	nM	4.44	Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membra...	11020275

Literature References

PubMed	DOI	Target Context	# Activities
11020275	10.1021/jm0000416	Gastrin/cholecystokinin type B receptor	3
30395477	10.1021/acs.jmedchem.8b01320	Gastrin/cholecystokinin type B receptor	3
9057851	10.1021/jm9603072	Gastrin/cholecystokinin type B receptor	2
9057851	10.1021/jm9603072	Cholecystokinin receptor type A	1
9057851	10.1021/jm9603072	Cholecystokinin receptor	1
-	10.1016/0960-894X(94)85022-4	Cholecystokinin receptor type A	1
-	10.1016/0960-894X(94)85022-4	Gastrin/cholecystokinin type B receptor	1
3560164	10.1021/jm00387a027	Cholecystokinin receptor	1
11020275	10.1021/jm0000416	Cholecystokinin receptor type A	1

Data from ChEMBL 36 via Core Engine