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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL105608
CHEMBL105608
Compound Name HEXAMETHONIUM CHLORIDE
ChEMBL Synonyms Hexamethonium Dichloride | Hexamethonium
Max Phase 0
Trade Names
Molecular Formula C12H30N2.2Cl

Additional synonyms for CHEMBL105608 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL105608

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 CHEMBL105608. 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 0.808
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.737
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.598
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.436
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.217

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4781 Muscarinic acetylcholine receptor M2 Sus scrofa 0.999
CHEMBL4958 Dynamin-1 Homo sapiens 0.998
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.948
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.946
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.641
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.569
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.400
CHEMBL4768 Acetylcholinesterase Bos taurus 0.363
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.223
CHEMBL3691 Autotaxin Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
202.4 202.2409 -0.7 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 0.38

Structural Alerts

There are 7 structural alerts for CHEMBL105608. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PYIHTIJNCRKDBV-UHFFFAOYSA-L
PubChem SID: 251919802 SID: 50106423
Wikipedia Hexamethonium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL105608



ACToR 60-25-3 4277-80-9
Brenda 109032
eMolecules 539026
EPA CompTox Dashboard DTXSID3044700
FDA SRS TIV4Q933FU
PubChem 547083 93550
PubChem: Thomson Pharma 15021581
SureChEMBL SCHEMBL22332

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