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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1098285
CHEMBL1098285
Compound Name DISTIGMINE BROMIDE
ChEMBL Synonyms HEXAMARIUM BROMIDE | DISTIGMINE BROMIDE | UBRETID
Max Phase 4 (Approved)
Trade Names UBRETID
Molecular Formula C22H32Br2N4O4

Additional synonyms for CHEMBL1098285 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].[Br-].CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc2ccc[n+ ...
Download SMILES
Standard InChI InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25( ...
Download InChI
Standard InChI Key GJHSNEVFXQVOHR-UHFFFAOYSA-L

Sources

  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1098285

Molecule Features

CHEMBL1098285 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov DISTIGMINE BROMIDE
The Cochrane Collaboration DISTIGMINE BROMIDE

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 CHEMBL1098285. 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
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL3593 Lanosterol synthase Homo sapiens 1.000
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.999
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.997
CHEMBL5763 Cholinesterase Equus caballus 0.995
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.977
CHEMBL4768 Acetylcholinesterase Bos taurus 0.965
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.819
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.805
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.666
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.664
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.616
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.280
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.243
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.240
CHEMBL4001 Histone deacetylase 1 Mus musculus 0.235
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.215
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.210
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.209



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL3593 Lanosterol synthase Homo sapiens 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 1.000
CHEMBL4768 Acetylcholinesterase Bos taurus 1.000
CHEMBL5763 Cholinesterase Equus caballus 0.999
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.997
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.984
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.944
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.916
CHEMBL5356 Cycloartenol synthase Arabidopsis thaliana 0.882
CHEMBL5355 Lanosterol synthase Saccharomyces cerevisiae S288c 0.869
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.837
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.566
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.469
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.300

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.5 416.2413 2.46 9 66.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.25 -2.25 2 30 0.47

Structural Alerts

There are 9 structural alerts for CHEMBL1098285. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GJHSNEVFXQVOHR-UHFFFAOYSA-L
Wikipedia Distigmine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1098285



ACToR 15876-67-2
ChEBI 31512
ChemicalBook CB3942240
FDA SRS 750F36OP6J
MolPort MolPort-006-121-479
PubChem 27522
PubChem: Thomson Pharma 15507165
SureChEMBL SCHEMBL148842

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