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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200514
CHEMBL1200514
Compound Name DEMECARIUM BROMIDE
ChEMBL Synonyms DEMEKASTIGMINE BROMIDE | DEMECARIUM BROMIDE | HUMORSOL
Max Phase 4 (Approved)
Trade Names HUMORSOL
Molecular Formula C32H52Br2N4O4

Additional synonyms for CHEMBL1200514 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(= ...
Download SMILES
Standard InChI InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29 ...
Download InChI
Standard InChI Key YHKBUDZECQDYBR-UHFFFAOYSA-L

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200514

Molecule Features

CHEMBL1200514 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Acetylcholinesterase inhibitor Acetylcholinesterase PubMed

Clinical Data

ClinicalTrials.gov DEMECARIUM BROMIDE
The Cochrane Collaboration DEMECARIUM 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 CHEMBL1200514. 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
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.998
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.996
CHEMBL4768 Acetylcholinesterase Bos taurus 0.991
CHEMBL5763 Cholinesterase Equus caballus 0.933
CHEMBL3593 Lanosterol synthase Homo sapiens 0.923
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.741
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.506



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL4768 Acetylcholinesterase Bos taurus 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.999
CHEMBL5763 Cholinesterase Equus caballus 0.999
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.998
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.989
CHEMBL3593 Lanosterol synthase Homo sapiens 0.972
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.969
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.589
CHEMBL4497 NADH-ubiquinone oxidoreductase chain 1 Bos taurus 0.526
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.377
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.335
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.319
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.288
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
556.8 556.3989 4.22 17 59.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.29 1.29 2 40 0.22

Structural Alerts

There are 12 structural alerts for CHEMBL1200514. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHKBUDZECQDYBR-UHFFFAOYSA-L
PubChem SID: 57265778
Wikipedia Demecarium_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200514



ChEBI 4391
eMolecules 36553063
FDA SRS 61D5V4OKTP
PharmGKB PA164745610
PubChem 5965
PubChem: Thomson Pharma 15459655
SureChEMBL SCHEMBL34283

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