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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253371
CHEMBL253371
Compound Name ALVERINE
ChEMBL Synonyms GIELISM | PHENPROPAMINE CITRATE | ALVERINE | SPASMONAL | AUDMONAL | RELAXYL | SPASMONAL FTE | ALVERINE CITRATE
Max Phase 4 (Approved)
Trade Names GIELISM | SPASMONAL FTE | AUDMONAL | RELAXYL | SPASMONAL
Molecular Formula C20H27N

Additional synonyms for CHEMBL253371 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CCCc1ccccc1)CCCc2ccccc2
Standard InChI InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16- ...
Download InChI
Standard InChI Key ZPFXAOWNKLFJDN-UHFFFAOYSA-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


CHEMBL253371

Molecule Features

CHEMBL253371 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Hepatocyte nuclear factor 4-alpha activator Hepatocyte nuclear factor 4-alpha PubMed PubMed PubMed PubMed PubMed PubMed PubMed
Serotonin 1a (5-HT1a) receptor antagonist Serotonin 1a (5-HT1a) receptor PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov ALVERINE
The Cochrane Collaboration ALVERINE

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 CHEMBL253371. 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
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.995
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.986
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.979
CHEMBL4414 Plasmepsin 2 Plasmodium falciparum 0.949
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.892
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.858
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.832
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.794
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.790
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.787
CHEMBL4616 Ghrelin receptor Homo sapiens 0.724
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.706
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.688
CHEMBL220 Acetylcholinesterase Homo sapiens 0.485
CHEMBL4306 Voltage-gated potassium channel subunit Kv1.5 Homo sapiens 0.448
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.385
CHEMBL240 HERG Homo sapiens 0.379
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.373



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.998
CHEMBL4414 Plasmepsin 2 Plasmodium falciparum 0.996
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.978
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.929
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.857
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.838
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.818
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.816
CHEMBL4616 Ghrelin receptor Homo sapiens 0.816
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.786
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.600
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.545
CHEMBL220 Acetylcholinesterase Homo sapiens 0.493
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.408
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.376
CHEMBL2756 Monoamine oxidase B Bos taurus 0.357
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.342
CHEMBL2808 LXR-alpha Homo sapiens 0.319

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
281.4 281.2143 4.57 9 3.24 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.51 5.45 3.38 2 21 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL253371. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AX - Other drugs for functional gastrointestinal disorders
A03AX58 - alverine, combinations

A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AX - Other drugs for functional gastrointestinal disorders
A03AX08 - alverine

ChemSpider ChemSpider:ZPFXAOWNKLFJDN-UHFFFAOYSA-N
PubChem SID: 50103849 SID: 50104229 SID: 50104230
Wikipedia Alverine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253371



ACToR 150-59-4
BindingDB 37636
ChEBI 518413
DrugBank DB01616
DrugCentral 142
eMolecules 618386
EPA CompTox Dashboard DTXSID0048557
FDA SRS 46TIR1560O
Human Metabolome Database HMDB0015554
IBM Patent System 43CC7883C59C25E0DFEEB5DC0FE5A3D1
LINCS LSM-3988
Mcule MCULE-3553088186
Nikkaji J5.855F
PharmGKB PA164764505
PubChem 3678
PubChem: Thomson Pharma 14972958
SureChEMBL SCHEMBL83067
ZINC ZINC000001481966

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