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ChEMBL Statistics
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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 0.998
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.954
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.912
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.862
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.715
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.711
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.673
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.519
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.425
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.419
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.365
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.330
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.297
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.293
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.278
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.967
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.963
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.945
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.914
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.851
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.841
CHEMBL3194 Transthyretin Homo sapiens 0.831
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.808
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.803
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.783
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.739
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.729
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.667
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.633
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.609
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.592
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.580
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.552
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.503
CHEMBL2392 DNA polymerase beta Homo sapiens 0.499

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.2 166.063 1.68 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 0.7

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
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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