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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL100622
CHEMBL100622
Compound Name HEXAMETHONIUM
ChEMBL Synonyms HEXAMETHONIUM TARTRATE | Hexamethonium | Hexamethoniun | Hexamethonium Dichloride | BISTRIUM BROMIDE | HEXAMETHONE BROMIDE | HEXAMETHONIUM IODIDE | Hexamethonium bromide
Max Phase 0
Trade Names
Molecular Formula C12H30N2+2

Additional synonyms for CHEMBL100622 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](C)(C)CCCCCC[N+](C)(C)C
Standard InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2, ...
Download InChI
Standard InChI Key VZJFGSRCJCXDSG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL100622

Molecule Features

CHEMBL100622 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov HEXAMETHONIUM
The Cochrane Collaboration HEXAMETHONIUM

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 CHEMBL100622. 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
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.994
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.689
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.253
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.237

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4958 Dynamin-1 Homo sapiens 0.999
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.996
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.958
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.689
CHEMBL4768 Acetylcholinesterase Bos taurus 0.446
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
202.4 202.2398 1.96 7 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -4.37 -4.37 0 14 0.44

Structural Alerts

There are 7 structural alerts for CHEMBL100622. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VZJFGSRCJCXDSG-UHFFFAOYSA-N
PubChem SID: 11111255 SID: 11111256 SID: 144205589 SID: 170465837 SID: 90340749 SID: 90340750

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL100622



ACToR 60-26-4
BindingDB 50038416
ChEBI 5700
DrugBank DB08960
DrugCentral 1366
EPA CompTox Dashboard DTXSID9045053
FDA SRS 3C9PSP36Z2
Guide to Pharmacology 3963
IBM Patent System 3DE559A84A2F42E7FEF1E3CC0C225399
KEGG Ligand C07510
LINCS LSM-5277
MolPort MolPort-035-800-580
Nikkaji J11.056F
PubChem 3604
PubChem: Thomson Pharma 15017947
SureChEMBL SCHEMBL34900
ZINC ZINC000001530808

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