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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1331216
CHEMBL1331216
Compound Name HYOSCYAMINE
ChEMBL Synonyms Anaspaz | LEVSINEX TIMECAPS | Levsinex | HYOSCYAMINE SULFATE | HYOSCYAMINE SULPHATE | Levsin | DATURINE HYDROBROMIDE | Neoquess | HYOSCYAMINE HYDROBROMIDE | LEVSIN SL | PEPTARD | HYOSCYAMINE
Max Phase 4 (Approved)
Trade Names LEVSINEX TIMECAPS | Levsinex | LEVSIN SL | Levsin | Anaspaz | PEPTARD | Neoquess
Molecular Formula C17H23NO3

Additional synonyms for CHEMBL1331216 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@H](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-FXUDXRNXSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1331216

Molecule Features

CHEMBL1331216 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:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Digestive System DiseasesD004066EFO:0000405digestive system disease4ATC

Clinical Data

ClinicalTrials.gov HYOSCYAMINE
The Cochrane Collaboration HYOSCYAMINE

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 CHEMBL1331216. 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 CHEMBL1331216. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03B - BELLADONNA AND DERIVATIVES, PLAIN
A03BA - Belladonna alkaloids, tertiary amines
A03BA03 - hyoscyamine

ChemSpider ChemSpider:RKUNBYITZUJHSG-FXUDXRNXSA-N
PubChem SID: 50085944

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1331216



Brenda 166316 10695 34928
ChEBI 17486
ChemicalBook CB5772230
DrugBank DB00424
DrugCentral 1402
eMolecules 10367469
FDA SRS PX44XO846X
Human Metabolome Database HMDB0014568
IBM Patent System 04F0BFE1A5469A496DC4FFDB6B40878B
KEGG Ligand C02046
Mcule MCULE-1764209130
Metabolights MTBLC17486
SureChEMBL SCHEMBL41316
ZINC ZINC000100009280

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