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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1187846
CHEMBL1187846
Compound Name SCOPOLAMINE
ChEMBL Synonyms HYOSCINE HYDROBROMIDE | KWELLS KIDS | JOY-RIDES | TRANSCOP | (-)-Scopolamine Hydrobromide | Hyoscine Hydrobromide | (-)-Scopolamine Methyl Nitrate | Isoptpo Hyoscine | SCOPODERM | KWELLS | ISOPTO HYOSCINE | SCOPOLAMINE HYDROBROMIDE | HYOSCINE | TRANSDERM SCOP | SCOPODERM TTS | (-)-Scopolamine Hcl | Scopolamine Hydrobromide | SCOPOLAMINE | TRANSDERM-SCOP
Max Phase 4 (Approved)
Trade Names SCOPODERM TTS | JOY-RIDES | KWELLS KIDS | TRANSDERM-SCOP | SCOPOLAMINE | TRANSDERM SCOP | ISOPTO HYOSCINE | KWELLS | SCOPODERM | TRANSCOP | Isoptpo Hyoscine
Molecular Formula C17H21NO4

Additional synonyms for CHEMBL1187846 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@@H]23)OC(=O)[C@H](CO)c4cc ...
Download SMILES
Standard InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-1 ...
Download InChI
Standard InChI Key STECJAGHUSJQJN-ODICJLLRSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1187846

Molecule Features

CHEMBL1187846 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 antagonist Muscarinic acetylcholine receptor M1 ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Renal ColicD056844EFO:1001412Renal Colic1ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
SialorrheaD0127981ClinicalTrials
Motion SicknessD009041EFO:0006928motion sickness2ClinicalTrials
Abdominal PainD015746HP:0002027abdominal pain3ClinicalTrials
Digestive System DiseasesD004066EFO:0000405digestive system disease3ClinicalTrials
ClinicalTrials
NauseaD009325HP:0002018Nausea4ATC
ATC
Phobia, SocialD000072861EFO:1001917social anxiety disorder1ClinicalTrials
PainD010146EFO:0003843pain2ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder2ClinicalTrials
DementiaD003704HP:0000726dementia1ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression2ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov SCOPOLAMINE
The Cochrane Collaboration SCOPOLAMINE

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 CHEMBL1187846. 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
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.995
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.982
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.962
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.812
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.999
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.998
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.918
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.912
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.884
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.831
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.791
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.454

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
303.4 303.1471 0.92 4 62.3 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.01 .69 -.01 1 22 0.66

Structural Alerts

There are 8 structural alerts for CHEMBL1187846. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A04 - ANTIEMETICS AND ANTINAUSEANTS
A04A - ANTIEMETICS AND ANTINAUSEANTS
A04AD - Other antiemetics
A04AD01 - scopolamine

N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CM - Other hypnotics and sedatives
N05CM05 - scopolamine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01F - MYDRIATICS AND CYCLOPLEGICS
S01FA - Anticholinergics
S01FA02 - scopolamine

A - ALIMENTARY TRACT AND METABOLISM
A04 - ANTIEMETICS AND ANTINAUSEANTS
A04A - ANTIEMETICS AND ANTINAUSEANTS
A04AD - Other antiemetics
A04AD51 - scopolamine, combinations

ChemSpider ChemSpider:STECJAGHUSJQJN-ODICJLLRSA-N
DailyMed scopolamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1187846



BindingDB 50452855

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/STECJAGHUSJQJN-ODICJLLRSA-N spacer
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