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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46102
CHEMBL46102
Compound Name ROXATIDINE ACETATE
ChEMBL Synonyms HOE 760 | ROXATIDINE ACETATE | ROXATIDINE | HOE 062 [ROXATIDINE] | ROXATIDINE ACETATE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C19H28N2O4

Additional synonyms for CHEMBL46102 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
Standard InChI InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5 ...
Download InChI
Standard InChI Key SMTZFNFIKUPEJC-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL46102

Molecule Features

CHEMBL46102 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease0ATC
Peptic UlcerD010437HP:0004398Peptic ulcer0ATC

Clinical Data

ClinicalTrials.gov ROXATIDINE ACETATE
The Cochrane Collaboration ROXATIDINE ACETATE

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 CHEMBL46102. 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
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.986
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.970
CHEMBL5763 Cholinesterase Equus caballus 0.968
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.945
CHEMBL1921 Vasopressin V1b receptor Homo sapiens 0.882
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.865
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.810
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.729
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.573
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.525
CHEMBL287 Sigma opioid receptor Homo sapiens 0.490
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.345
CHEMBL1946 Melatonin receptor 1B Homo sapiens 0.302
CHEMBL240 HERG Homo sapiens 0.235



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.994
CHEMBL220 Acetylcholinesterase Homo sapiens 0.994
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.991
CHEMBL5763 Cholinesterase Equus caballus 0.975
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.960
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.917
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.908
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.804
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.784
CHEMBL1921 Vasopressin V1b receptor Homo sapiens 0.780
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.624
CHEMBL3198 Acetylcholinesterase Mus musculus 0.378
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.377
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
348.4 348.2049 2.12 9 67.87 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.97 2 .43 1 25 0.55

Structural Alerts

There are 4 structural alerts for CHEMBL46102. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BA - H2-receptor antagonists
A02BA06 - roxatidine

ChemSpider ChemSpider:SMTZFNFIKUPEJC-UHFFFAOYSA-N
Wikipedia Roxatidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46102



ACToR 78628-28-1
BindingDB 50404032
ChEBI 94758
DrugBank DB08806
DrugCentral 2408
EPA CompTox Dashboard DTXSID2048325
FDA SRS ZUP3LSD0DO
Human Metabolome Database HMDB0015695
IBM Patent System 79E6F1EAA1A456EE9FD468A8D407A8CC
LINCS LSM-5874
Nikkaji J239.614I
PubChem 5105
PubChem: Thomson Pharma 14925274
SureChEMBL SCHEMBL1393
ZINC ZINC000003812908

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