ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30
CHEMBL30
Compound Name CIMETIDINE
ChEMBL Synonyms ACITAK 400 | DYSPAMET | TAGADINE | CIMETIDINE HYDROCHLORIDE | Valmagen | TAGAMET 100 | PEPTIMAX 200 | GALENAMET | ACID-EZE | ZITA | ULTEC | TAGAMET HB 200 | Brumetadina | ACITAK 200 | PEPTIMAX 800 | ACITAK 800 | TAGAMET HB | PEPTIMAX 400 | KENTAMET | TAGAMET | CIMETIDINE
Max Phase 4 (Approved)
Trade Names DYSPAMET | ACITAK 400 | CIMETIDINE | TAGAMET | KENTAMET | PEPTIMAX 400 | ACITAK 800 | PEPTIMAX 800 | TAGAMET HB | ACITAK 200 | Brumetadina | TAGAMET HB 200 | ULTEC | ZITA | ACID-EZE | GALENAMET | PEPTIMAX 200 | TAGAMET 100 | Valmagen | CIMETIDINE HYDROCHLORIDE | TAGADINE
Molecular Formula C10H16N6S

Additional synonyms for CHEMBL30 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN\C(=N/CCSCc1nc[nH]c1C)\NC#N
Standard InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6 ...
Download InChI
Standard InChI Key AQIXAKUUQRKLND-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Drugs for Neglected Diseases Initiative (DNDi)
  • 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


CHEMBL30

Molecule Features

CHEMBL30 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 ISBN

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis1ClinicalTrials
Endometrial NeoplasmsD016889EFO:0004230endometrial neoplasm2ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4ATC
ATC
Gastrointestinal HemorrhageD006471HP:0002239gastrointestinal hemorrhage3ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC
ATC
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease1ClinicalTrials
HemorrhageD006470MP:0001914hemorrhage3ClinicalTrials
Stomach UlcerD0132763ClinicalTrials

Clinical Data

ClinicalTrials.gov CIMETIDINE
The Cochrane Collaboration CIMETIDINE

Metabolites for CHEMBL30

Open in full screen

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 CHEMBL30. 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 0.990
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.283

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.302

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
252.4 252.1157 0.6 5 88.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.07 -.07 -.36 1 17 0.23

Structural Alerts

There are 9 structural alerts for CHEMBL30. 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
A02BA51 - cimetidine, 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
A02BA01 - cimetidine

ChemSpider ChemSpider:AQIXAKUUQRKLND-UHFFFAOYSA-N
DailyMed cimetidine cimetidine hydrochloride
PubChem SID: 104171130 SID: 11113773 SID: 11533056 SID: 144203657 SID: 144208358 SID: 170464651 SID: 17389962 SID: 26747359 SID: 26751957 SID: 460110 SID: 50104629 SID: 56462993 SID: 90341189
Wikipedia Cimetidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30



ACToR 2984-61-4 51481-61-9
Atlas cimetidine
BindingDB 22889 50103595 50403559 181119
Brenda 5306 204960
ChEBI 3699
ChemicalBook CB4229414
DrugBank DB00501
DrugCentral 645
eMolecules 26714830 901649 19230646 6208997 1107425
EPA CompTox Dashboard DTXSID4020329
FDA SRS 80061L1WGD
Guide to Pharmacology 1231
Human Metabolome Database HMDB0014644
IBM Patent System 57C2B9009D837EBD734ACD08A760CAB6
KEGG Ligand C06952
LINCS LSM-2404
Mcule MCULE-2885245608
MolPort MolPort-003-895-998 MolPort-016-638-396 MolPort-001-838-193 MolPort-042-675-761 MolPort-020-313-426 MolPort-006-167-560 MolPort-002-542-886 MolPort-020-109-101
NIH Clinical Collection SAM002554892
Nikkaji J3.190I
PharmGKB PA449001
PubChem 2756
PubChem: Drugs of the Future 12013445
PubChem: Thomson Pharma 14774387 15196790 15122273
Selleck Cimetidine(Tagamet)
SureChEMBL SCHEMBL1093
ZINC ZINC000018115268

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