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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1790041
CHEMBL1790041
Compound Name RANITIDINE
ChEMBL Synonyms RANICALM | RACIRAN 300 | AZANTAC | AH 19065 | Zantac | Ranitidine | ZANTAC 300 | ZANTAC 150 | RANZAC | RANTEC | RACIRAN 150 | ZAEDOC 300 | ZAEDOC 150 | VIVATAK | GAVILAST-P | GAVILAST | HISTAC | ZANTAC 75 DISSOLVE | RANITIDINE HYDROCHLORIDE | ZANTAC 75 RELIEF | RANITIDINE BISMUTH CITRATE | ZANTAC | RANITIL | GR 122311X | RANITIC | RANIPLEX | TRITEC | RANITIDINE BISMUTREX | PYLORID | ZANTAC 25 | DUMORAN | Tritec | ZANTAC 75 RELIEF DISSOLVE | ZANTAC 75
Max Phase 4 (Approved)
Trade Names AZANTAC | RACIRAN 300 | RANICALM | RANITIDINE HYDROCHLORIDE | ZANTAC 75 DISSOLVE | GAVILAST | GAVILAST-P | VIVATAK | ZAEDOC 150 | ZAEDOC 300 | RACIRAN 150 | RANTEC | RANZAC | ZANTAC 150 | ZANTAC 300 | RANIPLEX | RANITIC | PYLORID | TRITEC | RANITIL | ZANTAC | ZANTAC 75 | ZANTAC 75 RELIEF DISSOLVE | DUMORAN | ZANTAC 25 | HISTAC | ZANTAC 75 RELIEF
Molecular Formula C13H22N4O3S

Additional synonyms for CHEMBL1790041 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1
Standard InChI InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4 ...
Download InChI
Standard InChI Key VMXUWOKSQNHOCA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • Orange Book
  • 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


CHEMBL1790041

Molecule Features

CHEMBL1790041 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H2 receptor antagonist Histamine H2 receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4ATC
ATC
ClinicalTrials
Leukemia, LymphoidD007945EFO:0004289lymphoid leukemia2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma3ClinicalTrials
CoughD003371HP:0012735Cough3ClinicalTrials
Helicobacter InfectionsD0164812ClinicalTrials
ClinicalTrials
Hypotension, OrthostaticD007024EFO:0005252orthostatic hypotension1ClinicalTrials
Thyroid NeoplasmsD013964EFO:0002892thyroid carcinoma1ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Carcinoma, Renal CellD002292EFO:0000681renal cell carcinoma2ClinicalTrials
Esophagitis, PepticD004942EFO:1001095peptic esophagitis1ClinicalTrials
HemorrhageD006470MP:0001914hemorrhage2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis3ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC
ClinicalTrials
ATC
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Barrett EsophagusD001471EFO:0000280Barrett's esophagus3ClinicalTrials

Clinical Data

ClinicalTrials.gov RANITIDINE
The Cochrane Collaboration RANITIDINE

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 CHEMBL1790041. 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
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 1.000
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.999
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.997
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.989
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.988
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.941
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.908
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.888
CHEMBL2392 DNA polymerase beta Homo sapiens 0.800
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.752
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.692
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.584
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.543
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.487
CHEMBL3593 Lanosterol synthase Homo sapiens 0.485
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.459
CHEMBL5514 Huntingtin Homo sapiens 0.363
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.301
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.270



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3733 Muscarinic acetylcholine receptor M1 Mus musculus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.962
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.857
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.844
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.784
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.756
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.650
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.613
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.607
CHEMBL3593 Lanosterol synthase Homo sapiens 0.561
CHEMBL2392 DNA polymerase beta Homo sapiens 0.384
CHEMBL4143 Calpain 2 Sus scrofa 0.378
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.347
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.319
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.291
CHEMBL5514 Huntingtin Homo sapiens 0.275
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.269

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
314.4 314.1413 1.46 10 83.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.35 -.07 -1.07 1 21 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL1790041. 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)
A02BA - H2-receptor antagonists
A02BA02 - ranitidine

A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BA - H2-receptor antagonists
A02BA07 - ranitidine bismuth citrate

ChemSpider ChemSpider:VMXUWOKSQNHOCA-UHFFFAOYSA-N
DailyMed ranitidine hydrochloride
PubChem SID: 170465134
Wikipedia Ranitidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1790041



Atlas ranitidine
ChEBI 92246
DrugCentral 2358
eMolecules 902391
EPA CompTox Dashboard DTXSID8045191
FDA SRS 884KT10YB7
LINCS LSM-2298
Mcule MCULE-2682233624
PubChem 5039

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