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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1339216
CHEMBL1339216
Compound Name PHENYL SALICYLATE
ChEMBL Synonyms SALOL | PHENYL SALICYLATE
Max Phase 0
Trade Names
Molecular Formula C13H10O3

Additional synonyms for CHEMBL1339216 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1C(=O)Oc2ccccc2
Standard InChI InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7 ...
Download InChI
Standard InChI Key ZQBAKBUEJOMQEX-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


CHEMBL1339216

Molecule Features

CHEMBL1339216 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

Clinical Data

ClinicalTrials.gov PHENYL SALICYLATE
The Cochrane Collaboration PHENYL 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 CHEMBL1339216. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.967
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.856
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.849
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.448
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.382
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.302
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.292
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.290
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.900
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.629
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.606
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.560
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.545
CHEMBL5514 Huntingtin Homo sapiens 0.384
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.384
CHEMBL5070 Beta-ketoacyl-ACP synthase III Enterococcus faecalis (strain ATCC 700802 / V583) 0.372
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.369
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.281
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.242
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.216
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.212
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.200

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
214.2 214.063 3.02 3 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
8.71 - 3.29 3.27 2 16 0.63

Structural Alerts

There are 3 structural alerts for CHEMBL1339216. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04B - UROLOGICALS
G04BX - Other urologicals
G04BX12 - phenyl salicylate

ChemSpider ChemSpider:ZQBAKBUEJOMQEX-UHFFFAOYSA-N
PubChem SID: 144207008 SID: 144209009 SID: 144213266 SID: 170465501 SID: 17389589 SID: 26753033
Wikipedia Phenyl_salicylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1339216



ACToR 118-55-8
ChEBI 34918
DrugBank DB11071
DrugCentral 3462
eMolecules 482462
EPA CompTox Dashboard DTXSID6021957
FDA SRS 28A37T47QO
Human Metabolome Database HMDB0032018
IBM Patent System 07BEDB32D570C209EEFC2ABA632C4349
KEGG Ligand C14163
Mcule MCULE-3642683340
MolPort MolPort-000-776-479
Nikkaji J5.300G
NMRShiftDB 10022730
PubChem 8361
PubChem: Thomson Pharma 14941159
SureChEMBL SCHEMBL24326
ZINC ZINC000000038545

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