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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517712
CHEMBL517712
Compound Name ATROPINE
ChEMBL Synonyms ATROPINE SULPHATE | ISOPTO ATROPINE | ATROPINE | Atroject | Atrophate | Atropine | ATROPINE SULFATE | Isopto Atropine | ATROPEN | ATROPINE SULFATE ANSYR PLASTIC SYRINGE
Max Phase 4 (Approved)
Trade Names ATROPINE SULFATE | ISOPTO ATROPINE | Atropine | Atrophate | Atroject | ATROPINE | ATROPINE SULFATE ANSYR PLASTIC SYRINGE | ATROPEN | Isopto Atropine
Molecular Formula C17H23NO3

Additional synonyms for CHEMBL517712 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
Standard InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16 ...
Download InChI
Standard InChI Key RKUNBYITZUJHSG-SPUOUPEWSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL517712

Molecule Features

CHEMBL517712 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y 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 FDA ISBN
Muscarinic acetylcholine receptor M2 antagonist Muscarinic acetylcholine receptor M2 FDA ISBN
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 FDA ISBN

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypoglycemiaD007003HP:0001943Hypoglycemia0ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease4DailyMed
DailyMed
DailyMed
DailyMed
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis4DailyMed
DailyMed
DailyMed
DailyMed
MydriasisD0158784DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Pneumonia, Ventilator-AssociatedD053717EFO:1001865ventilator-associated pneumonia2ClinicalTrials
Insulin ResistanceD007333EFO:0002614insulin resistance0ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
Death, Sudden, CardiacD016757EFO:0004278sudden cardiac arrest2ClinicalTrials
Digestive System DiseasesD004066EFO:0000405digestive system disease4ATC
HemorrhageD006470MP:0001914hemorrhage2ClinicalTrials
HypospadiasD007021EFO:0004209hypospadias2ClinicalTrials
MyopiaD009216HP:0000545Myopia3ClinicalTrials
ClinicalTrials
AmblyopiaD0005503ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
Prediabetic StateD011236EFO:1001121prediabetes syndrome1ClinicalTrials
Dwarfism, PituitaryD0043933ClinicalTrials
Postoperative ComplicationsD011183EFO:0005323post-operative sign or symptom0ClinicalTrials
ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer4DailyMed
DailyMed
DailyMed
DailyMed
Postoperative Nausea and VomitingD020250EFO:0004888post operative nausea and vomiting3ClinicalTrials

Clinical Data

ClinicalTrials.gov ATROPINE
The Cochrane Collaboration ATROPINE

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 CHEMBL517712. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.986
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.897
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.343



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
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 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
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.998
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.995
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.842
CHEMBL313 Serotonin transporter Rattus norvegicus 0.563
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.297
CHEMBL237 Kappa opioid receptor Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
289.4 289.1678 1.93 4 49.77 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.98 1.38 -1.09 1 21 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL517712. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01F - MYDRIATICS AND CYCLOPLEGICS
S01FA - Anticholinergics
S01FA01 - atropine

A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03B - BELLADONNA AND DERIVATIVES, PLAIN
A03BA - Belladonna alkaloids, tertiary amines
A03BA01 - atropine

ChemSpider ChemSpider:RKUNBYITZUJHSG-SPUOUPEWSA-N
DailyMed atropine atropine sulfate
PubChem SID: 11533003 SID: 144204367 SID: 144205143 SID: 144207685 SID: 56422449

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517712



BindingDB 50403547
Brenda 4789
ChEBI 78734 16684
ChemicalBook CB2163178
DrugBank DB00572
DrugCentral 260
eMolecules 478873
EPA CompTox Dashboard DTXSID4020113
Guide to Pharmacology 320
Human Metabolome Database HMDB0014712
IBM Patent System FCDB25F52638DE04F6EB832F8DDF1438
KEGG Ligand C01479
Metabolights MTBLC16684 MTBLC78734
Nikkaji J1.385.555B J82.086E J9.268A
PubChem: Thomson Pharma 16376693
SureChEMBL SCHEMBL2812

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