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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL162036
CHEMBL162036
Compound Name BENORILATE
ChEMBL Synonyms TRIADOL | BENORILATE | FENASPRATE | BENORYLATE | WIN 11450 | BENORAL
Max Phase 4 (Approved)
Trade Names BENORAL | TRIADOL
Molecular Formula C17H15NO5

Additional synonyms for CHEMBL162036 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(=O)C)cc1
Standard InChI InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15 ...
Download InChI
Standard InChI Key FEJKLNWAOXSSNR-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


CHEMBL162036

Molecule Features

CHEMBL162036 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
Unknown Not Available PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain4ATC
FeverD005334HP:0001945fever4ATC

Clinical Data

ClinicalTrials.gov BENORILATE
The Cochrane Collaboration BENORILATE

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 CHEMBL162036. 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
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.996
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.994
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.976
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.968
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.903
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.899
CHEMBL2392 DNA polymerase beta Homo sapiens 0.816
CHEMBL5514 Huntingtin Homo sapiens 0.812
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.797
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.789
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.777
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.665
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.556
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.411
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.388
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.242
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.999
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.996
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.987
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.962
CHEMBL2738 Acrosin Homo sapiens 0.959
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.953
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.926
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.863
CHEMBL2392 DNA polymerase beta Homo sapiens 0.825
CHEMBL5514 Huntingtin Homo sapiens 0.722
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.715
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.661
CHEMBL1293316 Relaxin receptor 1 Homo sapiens 0.520
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.465
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.455
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.431
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.326
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.311
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.278

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
313.3 313.095 2.79 4 81.7 NEUTRAL


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
- - 2.15 2.15 2 23 0.69

Structural Alerts

There are 3 structural alerts for CHEMBL162036. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BA - Salicylic acid and derivatives
N02BA10 - benorilate

ChemSpider ChemSpider:FEJKLNWAOXSSNR-UHFFFAOYSA-N
PubChem SID: 144206025 SID: 170466237 SID: 50112722
Wikipedia Benorilate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL162036



ACToR 5003-48-5
ChEBI 135340
DrugCentral 310
eMolecules 3715675
EPA CompTox Dashboard DTXSID5022649
FDA SRS W1QX9DV96G
IBM Patent System E44FF827FF2055C61F80D628B1BC1DCF
MolPort MolPort-006-116-584
Nikkaji J8.794G
PubChem 21102
PubChem: Thomson Pharma 14950329
SureChEMBL SCHEMBL25167
ZINC ZINC000000001003

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