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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 Humorsol | Demekastigmine Bromide | Demecarium Bromide
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(= ...
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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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Acetylcholinesterase inhibitor Acetylcholinesterase PubMed

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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200514

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
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.999
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.988
CHEMBL4768 Acetylcholinesterase Bos taurus 0.986
CHEMBL5763 Cholinesterase Equus caballus 0.977
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.943
CHEMBL3593 Lanosterol synthase Homo sapiens 0.901
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.850
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.597
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.317
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.205



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
CHEMBL5763 Cholinesterase Equus caballus 0.998
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.995
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.974
CHEMBL3593 Lanosterol synthase Homo sapiens 0.968
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.881
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.824
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.479
CHEMBL4497 NADH-ubiquinone oxidoreductase chain 1 Bos taurus 0.381

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

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
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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