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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1502
CHEMBL1502
Compound Name PANTOPRAZOLE
ChEMBL Synonyms SK-96022 | PROTIUM I.V. | BY 1023 | SK&F 96022 | PANTOPRAZOLE SODIUM | PROTIUM | PANTOLOC CONTROL | PANTOPRAZOLE | PROTONIX IV | PROTONIX | Protonix
Max Phase 4 (Approved)
Trade Names PROTONIX IV | PROTIUM | PROTONIX | PROTIUM I.V. | PANTOPRAZOLE SODIUM | Protonix | PANTOLOC CONTROL
Molecular Formula C16H15F2N3O4S

Additional synonyms for CHEMBL1502 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
Standard InChI InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22 ...
Download InChI
Standard InChI Key IQPSEEYGBUAQFF-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1502

Molecule Features

CHEMBL1502 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Potassium-transporting ATPase inhibitor Potassium-transporting ATPase DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gastrointestinal HemorrhageD006471HP:0002239gastrointestinal hemorrhage3ClinicalTrials
HemorrhageD006470MP:0001914hemorrhage3ClinicalTrials
Laryngopharyngeal RefluxD057045EFO:1001355Laryngopharyngeal Reflux3ClinicalTrials
Stomach UlcerD0132763ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4DailyMed
DailyMed
ATC
ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC
ClinicalTrials
Zollinger-Ellison SyndromeD015043EFO:0007549Zollinger-Ellison Syndrome4DailyMed
DailyMed
ClinicalTrials
Barrett EsophagusD001471EFO:0000280Barrett's esophagus3ClinicalTrials
Helicobacter InfectionsD016481EFO:1000961Helicobacter pylori infectious disease2ClinicalTrials
Acute Coronary SyndromeD054058EFO:0005672acute coronary syndrome1ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus2ClinicalTrials
Heart FailureD006333EFO:0000373congestive heart failure3ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
AspergillosisD001228EFO:0007157aspergillosis1ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis1ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus3ClinicalTrials
EsophagitisD004941HP:0100633Esophagitis4DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov PANTOPRAZOLE
The Cochrane Collaboration PANTOPRAZOLE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1502. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.912
CHEMBL3394 Tubulin beta chain Bos taurus 0.641

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3919 Potassium-transporting ATPase alpha chain 1 Sus scrofa 1.000
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.998
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.979
CHEMBL1743122 Solute carrier family 22 member 2 Homo sapiens 0.703
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.578

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
383.4 383.0751 2.88 7 86.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.33 3.28 1.48 1.47 3 26 0.68

Structural Alerts

There are 5 structural alerts for CHEMBL1502. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BC - Proton pump inhibitors
A02BC02 - pantoprazole

ChemSpider ChemSpider:IQPSEEYGBUAQFF-UHFFFAOYSA-N
DailyMed pantoprazole sodium
PubChem SID: 144205030 SID: 170466337 SID: 174007264 SID: 26749082
Wikipedia Pantoprazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1502



ACToR 102625-70-7
BindingDB 50241342
ChEBI 7915
DrugBank DB00213
DrugCentral 2054
eMolecules 902267
EPA CompTox Dashboard DTXSID4023416
Guide to Pharmacology 7260
Human Metabolome Database HMDB0005017
IBM Patent System 46BC3C96834183769F78388C3AC36F10 36D52FEE5E474EE90DAD202958586A68
KEGG Ligand C11806
LINCS LSM-1390
Mcule MCULE-8988409059
MolPort MolPort-005-933-577 MolPort-003-666-752
Nikkaji J324.079G
PharmGKB PA450774
PubChem 4679
PubChem: Thomson Pharma 26526442 14902603
SureChEMBL SCHEMBL29465

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IQPSEEYGBUAQFF-UHFFFAOYSA-N spacer
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