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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL508676
CHEMBL508676
Compound Name ETHYL VANILLIN
ChEMBL Synonyms ETHYL VANILLIN
Max Phase 0
Trade Names
Molecular Formula C9H10O3

Additional synonyms for CHEMBL508676 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc(C=O)ccc1O
Standard InChI InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2, ...
Download InChI
Standard InChI Key CBOQJANXLMLOSS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL508676

Molecule Features

CHEMBL508676 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 ETHYL VANILLIN
The Cochrane Collaboration ETHYL VANILLIN

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 CHEMBL508676. 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 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.975
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.917
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.863
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.836
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.805
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.759
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.624
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.599
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.560
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.499
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.457
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.448
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.438
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.401
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.254
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.228
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.222
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.218
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.985
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.975
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.964
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.949
CHEMBL3194 Transthyretin Homo sapiens 0.906
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.902
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.866
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.863
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.858
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.843
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.832
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.825
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.819
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.766
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.718
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.703
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.688
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.654
CHEMBL2392 DNA polymerase beta Homo sapiens 0.607
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.577

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.2 166.063 1.6 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
7.91 - 1.72 1.6 1 12 0.69

Structural Alerts

There are 6 structural alerts for CHEMBL508676. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CBOQJANXLMLOSS-UHFFFAOYSA-N
PubChem SID: 144207084 SID: 144209323 SID: 144213220 SID: 17389584 SID: 26753060 SID: 68564
Wikipedia Ethylvanillin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL508676



ACToR 121-32-4
Brenda 195533
ChEBI 48408
ChemicalBook CB7852934
eMolecules 475326
EPA CompTox Dashboard DTXSID5021968
FDA SRS YC9ST449YJ
Human Metabolome Database HMDB0029665
IBM Patent System 5C2379A2885771F171D94B209114DFCC
Mcule MCULE-6885277569
MolPort MolPort-000-492-568
Nikkaji J2.006K
NMRShiftDB 20033054
PubChem 8467
PubChem: Thomson Pharma 14793980
SureChEMBL SCHEMBL30247
ZINC ZINC000002567934

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