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Compound Detail

CHEMBL1328

PENTAGASTRIN
💊 Approved Drug
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💊 Approved Drug
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)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 CHEMBL1328
Name PENTAGASTRIN
Phase Approved
Structure Type MOL
InChI Key NEYNJQRKHLUJRU-DZUOILHNSA-N

Known Names

AY-6608 ICI 50,123 ICI-50123 NSC-367746 Pentagastrin Pentagastrina Pentagastrine Peptavlon
5
Targets
17
Activities
4
Assay Types
1
PK Parameters
20
Publications
8
Known Names

Molecular Properties

767.9
MW (Da)
1.52
ALogP
9
HBA
8
HBD
250.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1974
Availability Discontinued
Chirality Single Enantiomer

Routes of Administration

Parenteral

Flags

Natural Product
USAN Year 1967

Extended Properties

Molecular Formula C37H49N7O9S
MW 767.91
Aromatic Rings 3
Heavy Atoms 54
NP-Likeness -0.38

ATC Classification

V04CG04
pentagastrin
Level 1: VARIOUS
Level 2: DIAGNOSTIC AGENTS

Activity Summary

IC50 10 meas. best 9.1
Ki 4 meas. best 7.84
EC50 2 meas. best 9.37
Kd 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 EC50 9.37 9.37 0.4 1
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 9.1 9.1 0.8 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.0 7.11 1.0 2
Gastrin/cholecystokinin type B receptor
CHEMBL298
 EC50 8.55 8.55 2.8 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 8.17 8.17 6.8 1
Mus musculus
CHEMBL375
 Kd 8.01 8.01 9.8 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 7.84 7.5933 14.5 3
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.22 6.105 600.0 4

Pharmacokinetic Data

Parameter Value Units Species
Ke 1.4 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor EC50 = 0.43 nM 9.37 Agonist activity at rat CCK2R expressed in rat AR42J cells assessed as intracell... 33226806
Gastrin/cholecystokinin type B receptor IC50 = 0.8 nM 9.1 Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]... 1635058
Gastrin/cholecystokinin type B receptor IC50 = 0.8 nM 9.1 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 0.8 nM 9.1 Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mous... 1671419
Gastrin/cholecystokinin type B receptor IC50 = 1.0 nM 9.0 Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed i... 33226806
Gastrin/cholecystokinin type B receptor EC50 = 2.8 nM 8.55 Agonist activity at human CCK2R expressed in human A431 cells assessed as intrac... 33226806
Gastrin/cholecystokinin type B receptor IC50 = 6.8 nM 8.17 Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B... 1732532
Mus musculus Kd = 9.772 nM 8.01 Charecterization of agonist response of ligand in mouse stomach bioassay measure... 11312913
Gastrin/cholecystokinin type B receptor Ki = 14.5 nM 7.84 Inhibition of binding of [125I]-PD 142308 to CCK-B receptor was determined -
Gastrin/cholecystokinin type B receptor Ki = 22.0 nM 7.66 The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Ch... -
Gastrin/cholecystokinin type B receptor Ki = 52.0 nM 7.28 Inhibition of binding of [125I]-PD 142251 to CCK-B receptor was determined -
Cholecystokinin receptor type A IC50 = 600.0 nM 6.22 Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]... 1635058
Cholecystokinin receptor type A IC50 = 600.0 nM 6.22 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 600.0 nM 6.22 Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat ... 1671419
Cholecystokinin receptor type A IC50 = 1750.0 nM 5.76 Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to... 1732532
Gastrin/cholecystokinin type B receptor IC50 = 6000.0 nM 5.22 Concentration required to inhibit by 50% the specific binding of [3H]pentagastri... 1732532

Literature References

PubMed DOI Target Context # Activities
20014752 10.1021/tx900326k Hepatotoxicity 3
33226806 10.1021/acs.jmedchem.0c01233 Gastrin/cholecystokinin type B receptor 3
1732532 10.1021/jm00079a003 Gastrin/cholecystokinin type B receptor 3
11312913 10.1021/jm0010668 Mus musculus 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.1016/0960-894X(95)00435-V Gastrin/cholecystokinin type B receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
1732532 10.1021/jm00079a003 Cholecystokinin receptor type A 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
1671419 10.1021/jm00105a062 Cholecystokinin receptor type A 1
7684452 10.1021/jm00057a005 Unchecked 1
7684452 10.1021/jm00057a005 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine