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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL90
CHEMBL90
Compound Name HISTAMINE
ChEMBL Synonyms HISTAMINE PHOSPHATE | Histamine Dihydrochloride | HISTAMINE DIHYDROCHLORIDE | Histamine
Max Phase 4 (Approved)
Trade Names HISTAMINE PHOSPHATE
Molecular Formula C5H9N3

Additional synonyms for CHEMBL90 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCc1c[nH]cn1
Standard InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
Standard InChI Key NTYJJOPFIAHURM-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL90

Molecule Features

CHEMBL90 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor agonist Histamine H1 receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MIGRAINE DISORDERSD008881EFO:0003821MIGRAINE DISORDER2ClinicalTrials

Clinical Data

ClinicalTrials.gov HISTAMINE
The Cochrane Collaboration HISTAMINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
111.2 111.0796 -0.71 2 54.7 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.26 -.7 -2.7 1 8 0.53

Structural Alerts

There are no structural alerts for CHEMBL90

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CG - Tests for gastric secretion
V04CG03 - histamine phosphate

L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L03 - IMMUNOSTIMULANTS
L03A - IMMUNOSTIMULANTS
L03AX - Other immunostimulants
L03AX14 - histamine dihydrochloride

ChemSpider ChemSpider:NTYJJOPFIAHURM-UHFFFAOYSA-N
DailyMed histamine phosphate
PubChem SID: 104171171 SID: 11111275 SID: 124880328 SID: 144203717 SID: 170465001 SID: 26753351 SID: 26753352 SID: 8139979 SID: 90341171
Wikipedia Histamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL90



BindingDB 50121205 7966
Brenda 605 56988
ChEBI 18295
DrugBank DB05381
DrugCentral 1375
eMolecules 518114 1844537
EPA CompTox Dashboard DTXSID4023125
FDA SRS 820484N8I3
Guide to Pharmacology 1204 1247
Human Metabolome Database HMDB0060263 HMDB0000870
IBM Patent System 00FC484AE606941FCB172A2A24EB6E51 F954EB2C03115BF6D5F508C9CD41A292 D2718E06BC478E7F0FF86D2680D44D3A
KEGG Ligand C00388
Mcule MCULE-4970362785
Metabolights MTBLC18295
MolPort MolPort-001-785-597 MolPort-002-042-264
Nikkaji J4.117C
PDBe HSM
PubChem 774
PubChem: Thomson Pharma 15146444 16080673
SureChEMBL SCHEMBL2279
ZINC ZINC000000388081

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