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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256901
CHEMBL1256901
Compound Name BUTYLSCOPOLAMINE BROMIDE
ChEMBL Synonyms BUTYLSCOPOLAMINE BROMIDE
Max Phase 3
Trade Names
Molecular Formula C21H30BrNO4

Additional synonyms for CHEMBL1256901 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CCCC[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O ...
Download SMILES
Standard InChI InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-1 ...
Download InChI
Standard InChI Key HOZOZZFCZRXYEK-GSWUYBTGSA-M

Alternate Forms of Compound in ChEMBL


CHEMBL1256901

Molecule Features

CHEMBL1256901 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

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 CHEMBL1256901. 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
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.936
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.619
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 0.436
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.434



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.987
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.938
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.750
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 0.712
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.527

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
360.5 360.2175 0.8 8 59.06 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.17 6.34 4.99 1 26 0.55

Structural Alerts

There are 9 structural alerts for CHEMBL1256901. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HOZOZZFCZRXYEK-GSWUYBTGSA-M
PubChem SID: 11532978 SID: 144205584 SID: 170465685 SID: 56463514

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256901



ACToR 149-64-4
DrugBank DB09300
eMolecules 29781382
EPA CompTox Dashboard DTXSID1022718
MolPort MolPort-006-111-080
PubChem: Thomson Pharma 152161015
Selleck Butylscopolamine-bromide(Scopolamine-butylbromide)
SureChEMBL SCHEMBL25291

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