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Pentagastrin

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Also known as AY-6608ICI 50,123ICI-50123NSC-367746PentagastrinaPentagastrinePeptavlonSID170465396SID144207028SID124894389

Summary

Pentagastrin (CHEMBL1328) is an approved small molecule (ATC V04CG04) targeting CCKAR and CCKBR.

At a glance

  • Status: Approved (max clinical phase 4)
  • Modality: Small molecule
  • ATC class: V04CG04
  • Targets: 2 (CCKAR, CCKBR)
  • Clinical trials: 1
  • Chemistry: 767.9 Da · C37H49N7O9S

Identifiers

Drug identity and classification

FieldValue
ChEMBL IDCHEMBL1328
NamePentagastrin
TypeSmall molecule
Max phase4
FDA approvedyes
PubChem CID9853654
ATCV04CG04
Molecular formulaC37H49N7O9S
Molecular weight767.9
InChIKeyNEYNJQRKHLUJRU-DZUOILHNSA-N

SMILES: CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

IUPAC name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

Also known as: AY-6608, ICI 50,123, ICI-50123, NSC-367746, Pentagastrin, Pentagastrina, Pentagastrine, Peptavlon, PENTAGASTRIN, SID170465396, SID144207028, SID124894389

Patent coverage: 1,720 distinct patent families (5,374 SureChEMBL compound mentions), from 2 matched compound structure(s). One matched structure accounts for 5,371 (100%) of the total. Mentions count patents naming the compound (not distinct inventions), so promiscuous / reference molecules inflate the mention figure — families are the dedup metric.

Targets

Targets

Primary targets (GtoPdb curated mechanism): the Cancer dependency column is the DepMap CRISPR fitness signal (% of screened cell lines dependent on the target).

GeneTargetActionpAffinityCancer dependencyUniProt
CCKARCCK1 receptorFull agonist6.20%P32238
CCKBRCCK2 receptorFull agonist9.10.3%P32239

Broader ChEMBL bioactivity targets: 4 (assay-derived). Sample: Gastrin/cholecystokinin type B receptor, Cholecystokinin receptor type A, Gastrin/cholecystokinin type B receptor, Gastrin/cholecystokinin type B receptor.

Bioactivity

ChEMBL activities: 15 potent at pChembl ≥ 5 of 15 total. Top 30 by potency (10 = 0.1 nM, 6 = 1 µM):

TargetpChemblTypeValueUnitActivity ID
P305539.37EC500.43nMCHEMBL_ACT_22438525
P564819.1IC500.8nMCHEMBL_ACT_267223
P564819.1IC500.8nMCHEMBL_ACT_289877
P564819.1IC500.8nMCHEMBL_ACT_632380
CCKBR9IC501nMCHEMBL_ACT_22438518
CCKBR8.55EC502.8nMCHEMBL_ACT_22438521
P305538.17IC506.8nMCHEMBL_ACT_777418
CCKBR7.84Ki14.5nMCHEMBL_ACT_1075036
CCKBR7.66Ki22nMCHEMBL_ACT_522608
CCKBR7.28Ki52nMCHEMBL_ACT_1075037
P305516.22IC50600nMCHEMBL_ACT_267224
P305516.22IC50600nMCHEMBL_ACT_289876
P305516.22IC50600nMCHEMBL_ACT_632381
P305515.76IC501750nMCHEMBL_ACT_777417
CCKBR5.22IC506000nMCHEMBL_ACT_777419

Target pathways

Aggregated over 2 target gene(s): CCKAR, CCKBR.

Top Reactome pathways

8 total, by targets touching each:

PathwayTargetsGenes
Peptide ligand-binding receptors2CCKAR, CCKBR
G alpha (q) signalling events2CCKAR, CCKBR
Signal Transduction1CCKAR
Signaling by GPCR1CCKAR
Class A/1 (Rhodopsin-like receptors)1CCKAR
GPCR downstream signalling1CCKAR
GPCR ligand binding1CCKAR
Gastrin-CREB signalling pathway via PKC and MAPK1CCKBR

Dominant GO biological processes

GO termTargets
G protein-coupled receptor signaling pathway2
phospholipase C-activating G protein-coupled receptor signaling pathway2
cholecystokinin signaling pathway2
signal transduction2
neuron migration1
axonogenesis1
forebrain development1
cellular response to hormone stimulus1
regulation of hormone secretion1
gastric acid secretion1
cell surface receptor signaling pathway1
positive regulation of cytosolic calcium ion concentration1
neuropeptide signaling pathway1
positive regulation of cell population proliferation1
pH reduction1

Indications & clinical

Indications

0 indications (0 at ChEMBL trial phase 4).

Clinical trials

Total trials: 1.

Phase distribution

PhaseTrials
Not specified1

Top trials by phase / activity

NCTPhaseStatusTitle
NCT00702533Not specifiedCOMPLETEDA New Method for Determining Gastric Acid Output Using a Wireless Capsule

Clinical evidence (CIViC)

No CIViC predictive evidence (expected for non-precision-medicine drugs).

Pharmacology

Pharmacogenomics

No PharmGKB pharmacogenomic data curated for this drug.

Molecules sharing ≥1 of this drug’s curated primary targets, merged from two biobtree sources and ranked by shared-target count, then clinical phase: ChEMBL clinical-stage candidates (development phase ≥2) and PubChem drug-class bioactivity (approved / known drugs acting on the target). Deduplicated by drug name; the drug’s own salt forms are excluded. Note: for a drug with few primary targets a shared-target match can reflect off-target / promiscuous binding rather than the same therapeutic mechanism — the phase ordering surfaces bona-fide therapeutics first.

122 molecules share ≥1 primary target. Top 60 by shared-target count:

MoleculeSourceStatusShared targets
AFATINIBChEMBL + PubChemPhase 4 (approved)CCKAR, CCKBR
DocetaxelChEMBL + PubChemPhase 4 (approved)CCKAR, CCKBR
RIFAMPINChEMBL + PubChemPhase 4 (approved)CCKAR, CCKBR
CANDESARTAN CILEXETILChEMBLPhase 4 (approved)CCKAR, CCKBR
CHLORDIAZEPOXIDEChEMBLPhase 4 (approved)CCKAR, CCKBR
INDOCYANINE GREEN ACID FORMChEMBLPhase 4 (approved)CCKAR, CCKBR
NITAZOXANIDEChEMBLPhase 4 (approved)CCKAR, CCKBR
RIFAXIMINChEMBLPhase 4 (approved)CCKAR, CCKBR
RIMONABANTChEMBLPhase 4 (approved)CCKAR, CCKBR
SINCALIDEChEMBLPhase 4 (approved)CCKAR, CCKBR
CE-326597ChEMBLPhase 2CCKAR, CCKBR
DEVAZEPIDEChEMBLPhase 2CCKAR, CCKBR
NETAZEPIDEChEMBLPhase 2CCKAR, CCKBR
AbirateronePubChemApprovedCCKAR, CCKBR
acetylcysteinePubChemApprovedCCKAR, CCKBR
Aclidinium BromidePubChemApprovedCCKAR, CCKBR
AcyclovirPubChemApprovedCCKAR, CCKBR
AllopurinolPubChemApprovedCCKAR, CCKBR
AlmotriptanPubChemApprovedCCKAR, CCKBR
AlogliptinPubChemApprovedCCKAR, CCKBR
aminolevulinic acidPubChemApprovedCCKAR, CCKBR
AnagrelidePubChemApprovedCCKAR, CCKBR
ApixabanPubChemApprovedCCKAR, CCKBR
BosentanPubChemApprovedCCKAR, CCKBR
ClofarabinePubChemApprovedCCKAR, CCKBR
ClozapinePubChemApprovedCCKAR, CCKBR
CrizotinibPubChemApprovedCCKAR, CCKBR
DesloratadinePubChemApprovedCCKAR, CCKBR
DihydroergotaminePubChemApprovedCCKAR, CCKBR
ErythromycinPubChemApprovedCCKAR, CCKBR
EthambutolPubChemApprovedCCKAR, CCKBR
FulvestrantPubChemApprovedCCKAR, CCKBR
GanciclovirPubChemApprovedCCKAR, CCKBR
GefitinibPubChemApprovedCCKAR, CCKBR
GlycopyrrolatePubChemApprovedCCKAR, CCKBR
LeucovorinPubChemApprovedCCKAR, CCKBR
LinagliptinPubChemApprovedCCKAR, CCKBR
MethotrexatePubChemApprovedCCKAR, CCKBR
OlanzapinePubChemApprovedCCKAR, CCKBR
Olmesartan MedoxomilPubChemApprovedCCKAR, CCKBR
PramipexolePubChemApprovedCCKAR, CCKBR
PropoxyphenePubChemApprovedCCKAR, CCKBR
PyrazinamidePubChemApprovedCCKAR, CCKBR
RufinamidePubChemApprovedCCKAR, CCKBR
saxagliptinPubChemApprovedCCKAR, CCKBR
SildenafilPubChemApprovedCCKAR, CCKBR
TadalafilPubChemApprovedCCKAR, CCKBR
TafamidisPubChemApprovedCCKAR, CCKBR
TamsulosinPubChemApprovedCCKAR, CCKBR
TegaserodPubChemApprovedCCKAR, CCKBR
Tiotropium Bromide MonohydratePubChemApprovedCCKAR, CCKBR
ValacyclovirPubChemApprovedCCKAR, CCKBR
ValganciclovirPubChemApprovedCCKAR, CCKBR
ATAZANAVIRChEMBL + PubChemPhase 4 (approved)CCKAR
FIDAXOMICINChEMBL + PubChemPhase 4 (approved)CCKBR
AMSACRINEChEMBLPhase 4 (approved)CCKAR
APOMORPHINEChEMBLPhase 4 (approved)CCKBR
AZLOCILLINChEMBLPhase 4 (approved)CCKBR
BEPRIDILChEMBLPhase 4 (approved)CCKAR
CANNABIDIOLChEMBLPhase 4 (approved)CCKAR

About this page

Generated deterministically by Sugi Atlas from primary biomedical databases via BioBTree. Every record on this page traces to a primary source.

Generated
Atlas version
v1.1.2
BioBTree
v2.0.2

Sources 27

This page pulls from 27 datasets indexed by BioBTree:

chebichembl_activitychembl_moleculechembl_targetcivic_evidenceclingen_dosageclinical_trialsdepmapensemblentrezgogoparentgtopdbgtopdb_interactiongtopdb_ligandhgncmsigdbpatent_compoundpharmgkbpharmgkb_guidelinepubchempubchem_activityreactomereactomeparentrefseqtranscriptuniprot