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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL902
CHEMBL902
Compound Name FAMOTIDINE
ChEMBL Synonyms PEPCID AC | FAMOTIDINE PRESERVATIVE FREE | PEPCID PRESERVATIVE FREE | PEPCID | FAMOTIDINE | MK-208 | FLUXID | PEPCID RPD
Max Phase 4 (Approved)
Trade Names FLUXID | FAMOTIDINE | PEPCID RPD | PEPCID AC | PEPCID | FAMOTIDINE PRESERVATIVE FREE | PEPCID PRESERVATIVE FREE
Molecular Formula C8H15N7O2S3

Additional synonyms for CHEMBL902 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=Nc1nc(CSCC\C(=N\S(=O)(=O)N)\N)cs1)N
Standard InChI InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(1 ...
Download InChI
Standard InChI Key XUFQPHANEAPEMJ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • 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


CHEMBL902

Molecule Features

CHEMBL902 compound icon
Drug Type:Natural Product-derived 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 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma1ClinicalTrials
Movement DisordersD009069EFO:0004280movement disorder2ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection1ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4ATC
ATC
ClinicalTrials
MelanomaD008545EFO:0000756melanoma1ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma2ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC
ATC
ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
PsoriasisD011565EFO:0000676psoriasis1ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000707squamous cell carcinoma2ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma1ClinicalTrials
FibrosisD005355EFO:0006890fibrosis1ClinicalTrials
Thyroid NeoplasmsD013964EFO:0000641papillary thyroid carcinoma1ClinicalTrials
Gastrointestinal HemorrhageD006471HP:0002239gastrointestinal hemorrhage3ClinicalTrials

Clinical Data

ClinicalTrials.gov FAMOTIDINE
The Cochrane Collaboration FAMOTIDINE

Metabolites for CHEMBL902

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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 CHEMBL902. 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
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.991
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.907
CHEMBL3913 Complement C1s Homo sapiens 0.833

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3913 Complement C1s Homo sapiens 0.718
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.601
CHEMBL2570 Deoxycytidine kinase Mus musculus 0.276

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
337.5 337.0449 -0.77 7 175.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 9 8 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.29 7.93 -.64 -1.27 1 20 0.29

Structural Alerts

There are 5 structural alerts for CHEMBL902. 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
A02BA53 - famotidine, combinations

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
A02BA03 - famotidine

ChemSpider ChemSpider:XUFQPHANEAPEMJ-UHFFFAOYSA-N
DailyMed famotidine
PubChem SID: 11111194 SID: 11111195 SID: 144203704 SID: 144212144 SID: 170464877 SID: 26748463 SID: 26753575 SID: 49681730 SID: 50106279 SID: 85231052 SID: 855518
Wikipedia Famotidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL902



ACToR 76824-35-6
Atlas famotidine
BindingDB 50036754 50103514 22891
ChEBI 4975
ChemicalBook CB5706585
DrugBank DB00927
DrugCentral 1129
eMolecules 538460 6842898 901873
EPA CompTox Dashboard DTXSID5023039
FDA SRS 5QZO15J2Z8
Guide to Pharmacology 7074
Human Metabolome Database HMDB0001919
IBM Patent System 025D0FB4DD0F97D5CBB416876874C317
LINCS LSM-5201
Mcule MCULE-1972636463
MolPort MolPort-002-557-620 MolPort-006-069-255 MolPort-003-941-395 MolPort-006-167-663
NIH Clinical Collection SAM001247033
Nikkaji J22.992J
NMRShiftDB 20211263 20207393
PharmGKB PA449586
PubChem 3325 5353622 5702160
PubChem: Drugs of the Future 12013748
PubChem: Thomson Pharma 14777800 14753540 14900131 14900130 14851333
Selleck famotidine-pepcid
SureChEMBL SCHEMBL972
ZINC ZINC000001530636

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