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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201320
CHEMBL1201320
Compound Name ESOMEPRAZOLE
ChEMBL Synonyms ESOMEPRAZOLE STRONTIUM | EMOZUL | H199/18 SODIUM | NEXIUM IV | VENTRA | H199/18 MAGNESIUM TRIHYDRATE | ESOMEPRAZOLE POTASSIUM | ESOMEPRAZOLE | FM0F67 | NEXIUM 24HR | NEXIUM | NEXIUM CONTROL | ESOMEPRAZOLE SODIUM | NEXIUM I.V. | ESOMEPRAZOLE MAGNESIUM
Max Phase 4 (Approved)
Trade Names NEXIUM 24HR | ESOMEPRAZOLE SODIUM | EMOZUL | NEXIUM I.V. | NEXIUM | NEXIUM CONTROL | ESOMEPRAZOLE STRONTIUM | ESOMEPRAZOLE MAGNESIUM | NEXIUM IV | VENTRA
Molecular Formula C17H19N3O3S

Additional synonyms for CHEMBL1201320 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3ncc(C)c(OC)c3C
Standard InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)1 ...
Download InChI
Standard InChI Key SUBDBMMJDZJVOS-DEOSSOPVSA-N

Sources

  • British National Formulary
  • Harvard Malaria Screening
  • Orange Book
  • Patent Bioactivity Data
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201320

Molecule Features

CHEMBL1201320 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AsthmaD001249EFO:0000270asthma2ClinicalTrials
Cystic FibrosisD003550Orphanet:586Cystic fibrosis2ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension1ClinicalTrials
Duodenal UlcerD004381EFO:0004607duodenal ulcer4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Helicobacter InfectionsD016481EFO:1000961Helicobacter pylori infectious disease3ClinicalTrials
ClinicalTrials
NauseaD009325HP:0002018Nausea3ClinicalTrials
NeuralgiaD009437EFO:0005762neuropathic pain2ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
Esophageal NeoplasmsD004938EFO:0002916esophageal carcinoma3ClinicalTrials
GastritisD005756EFO:0000337chronic gastritis3ClinicalTrials
Pre-EclampsiaD011225EFO:0000668preeclampsia2ClinicalTrials
Stomach UlcerD0132764DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
ATC
Helicobacter InfectionsD0164813ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis4DailyMed
DailyMed
EsophagitisD004941HP:0100633Esophagitis4DailyMed
DailyMed
DailyMed
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC
ClinicalTrials
ClinicalTrials
ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm1ClinicalTrials
HemorrhageD006470MP:0001914hemorrhage3ClinicalTrials
Pancreatitis, ChronicD050500EFO:0000342chronic pancreatitis1ClinicalTrials
Esophagitis, PepticD004942EFO:1001095peptic esophagitis3ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis4ClinicalTrials
DailyMed
DailyMed
Arthritis, JuvenileD001171EFO:0002609chronic childhood arthritis1ClinicalTrials
Digestive System DiseasesD004066EFO:0000405digestive system disease3ClinicalTrials
Zollinger-Ellison SyndromeD015043EFO:0007549Zollinger-Ellison Syndrome4DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
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DailyMed
Eosinophilic EsophagitisD057765EFO:0004232eosinophilic esophagitis2ClinicalTrials
Gastrointestinal HemorrhageD006471HP:0002239gastrointestinal hemorrhage3ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials
Spondylitis, AnkylosingD013167EFO:0003898ankylosing spondylitis4DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov ESOMEPRAZOLE
The Cochrane Collaboration ESOMEPRAZOLE

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 CHEMBL1201320. 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
CHEMBL3394 Tubulin beta chain Bos taurus 0.996
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.801
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.307

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3919 Potassium-transporting ATPase alpha chain 1 Sus scrofa 1.000
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 1.000
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.987
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.440

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
345.4 345.1147 2.9 5 77.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.78 4.72 2.36 2.35 3 24 0.77

Structural Alerts

There are 5 structural alerts for CHEMBL1201320. 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
A02BC05 - esomeprazole

ChemSpider ChemSpider:SUBDBMMJDZJVOS-DEOSSOPVSA-N
DailyMed esomeprazole magnesium esomeprazole sodium esomeprazole strontium
Wikipedia Esomeprazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201320



ACToR 119141-88-7
ChEBI 50275
DrugBank DB00736
DrugCentral 1055
EPA CompTox Dashboard DTXSID4044292
FDA SRS N3PA6559FT
Guide to Pharmacology 5488
Human Metabolome Database HMDB0005009 HMDB0014874
IBM Patent System 52389C3FF6F19D3CC64C68D2942E05A1 087760A1AEFB961B1B6818D379043A7D
LINCS LSM-44961
Mcule MCULE-4703978981
MolPort MolPort-023-330-012
PubChem 9568614
PubChem: Thomson Pharma 14900571 14875947
SureChEMBL SCHEMBL19535
ZINC ZINC000004693574

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