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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL54126
CHEMBL54126
Compound Name NEOSTIGMINE BROMIDE
ChEMBL Synonyms NEOSTIGMINE | NEOSTIGMINE BROMIDE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C12H19BrN2O2

Additional synonyms for CHEMBL54126 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Standard InChI InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14 ...
Download InChI
Standard InChI Key LULNWZDBKTWDGK-UHFFFAOYSA-M

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL54126

Molecule Features

CHEMBL54126 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 NEOSTIGMINE BROMIDE
The Cochrane Collaboration NEOSTIGMINE 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 CHEMBL54126. 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
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 1.000
CHEMBL5932 LIM domain kinase 2 Homo sapiens 0.999
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.999
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.997
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.995
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.983
CHEMBL4768 Acetylcholinesterase Bos taurus 0.891
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.883
CHEMBL3836 LIM domain kinase 1 Homo sapiens 0.719
CHEMBL5763 Cholinesterase Equus caballus 0.395
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.337
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.315
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.221
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.999
CHEMBL4768 Acetylcholinesterase Bos taurus 0.999
CHEMBL5932 LIM domain kinase 2 Homo sapiens 0.999
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.998
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.996
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.913
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.533
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.418
CHEMBL5763 Cholinesterase Equus caballus 0.327

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
223.3 223.1441 1.94 2 29.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.09 -2.09 1 16 0.72

Structural Alerts

There are 3 structural alerts for CHEMBL54126. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LULNWZDBKTWDGK-UHFFFAOYSA-M
PubChem SID: 144205590 SID: 170465765 SID: 26747582 SID: 50106653 SID: 56423116 SID: 855599
Wikipedia Neostigmine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL54126



ACToR 114-80-7
Brenda 7428
ChEBI 179557
eMolecules 716275
EPA CompTox Dashboard DTXSID9041075
FDA SRS 005SYP50G5
KEGG Ligand C08197
Mcule MCULE-9726153183
MolPort MolPort-003-666-242
PubChem 8246
PubChem: Thomson Pharma 14800594
Selleck Neostigmine-bromide(Prostigmin)
SureChEMBL SCHEMBL41128

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