ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108545
CHEMBL108545
Compound Name METHYL SALICYLATE
ChEMBL Synonyms NASCIODINE | BETULA OIL | THERA-GESIC | SWEET BIRCH OIL | GPPE RUB | BIRCH OIL, SWEET | DUBAM | Rhodiaflor | GAULTHERIA OIL | DEEP HEAT | ASPELLIN | TEABERRY OIL | SLOANS | RADIAN-B | LUMA | BENGUE'S BALSAM | WINTERGREEN OIL | METHYL SALICYLATE | GPPE LIN | P.R. | BALMOSA
Max Phase 4 (Approved)
Trade Names NASCIODINE | DUBAM | GPPE RUB | THERA-GESIC | DEEP HEAT | Methyl salicylate | Rhodiaflor | ASPELLIN | GPPE LIN | BENGUE'S BALSAM | LUMA | RADIAN-B | SLOANS | BALMOSA | P.R.
Molecular Formula C8H8O3

Additional synonyms for CHEMBL108545 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccccc1O
Standard InChI InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Standard InChI Key OSWPMRLSEDHDFF-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL108545

Molecule Features

CHEMBL108545 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:Y Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available FDA PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Muscle CrampD0091204DailyMed
TendinopathyD052256EFO:1001434Tendinopathy4DailyMed
PainD010146EFO:0003843pain4ClinicalTrials
DailyMed
Back PainD001416EFO:0003843pain4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ArthritisD001168EFO:0005856arthritis4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
BursitisD002062EFO:1000941frozen shoulder4DailyMed
MyalgiaD063806HP:0003326Myalgia4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov METHYL SALICYLATE
The Cochrane Collaboration METHYL SALICYLATE

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 CHEMBL108545. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.931
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.928
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.891
CHEMBL3616 Protein kinase C eta Homo sapiens 0.878
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.847
CHEMBL3045 Protein kinase C beta Homo sapiens 0.836
CHEMBL5514 Huntingtin Homo sapiens 0.815
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.758
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.740
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.628
CHEMBL2189162 Pyruvate kinase Staphylococcus aureus (strain MRSA252) 0.573
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.572
CHEMBL2392 DNA polymerase beta Homo sapiens 0.476
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.441
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.434
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.394
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.375
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.349
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.328
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.310



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.955
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.903
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.848
CHEMBL5514 Huntingtin Homo sapiens 0.844
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.840
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.836
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.834
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.784
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.749
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.708
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.697
CHEMBL3045 Protein kinase C beta Homo sapiens 0.667
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.652
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.614
CHEMBL5979 Alkaline phosphatase, tissue-nonspecific isozyme Homo sapiens 0.579
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.544
CHEMBL3616 Protein kinase C eta Homo sapiens 0.541
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.514
CHEMBL2392 DNA polymerase beta Homo sapiens 0.503
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.498

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0473 1.18 1 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.76 - 2.52 2.52 1 11 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL108545. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OSWPMRLSEDHDFF-UHFFFAOYSA-N
DailyMed methyl salicylate
PubChem SID: 144204632 SID: 144208741 SID: 144210457 SID: 17388914 SID: 26752907
Wikipedia Methyl_salicylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108545



ACToR 119-36-8
Brenda 119108 14254
ChEBI 31832
ChemicalBook CB8491046 CB4336703
DrugBank DB09543
DrugCentral 4245
eMolecules 530441
EPA CompTox Dashboard DTXSID5025659
FDA SRS LAV5U5022Y
Guide to Pharmacology 2431
Human Metabolome Database HMDB0034172
IBM Patent System 360EE13D15A2DFE60043D3A8DA6D5871
KEGG Ligand C12305
Mcule MCULE-5398249325
Metabolights MTBLC31832
MolPort MolPort-001-783-865
Nikkaji J2.915G
NMRShiftDB 20041130
PubChem 4133
PubChem: Thomson Pharma 15146875
Rhea 31832
SureChEMBL SCHEMBL5312
ZINC ZINC000000000490

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