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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL42710
CHEMBL42710
Compound Name EUGENOL
ChEMBL Synonyms EUGENOL
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL42710 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC=C)ccc1O
Standard InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1 ...
Download InChI
Standard InChI Key RRAFCDWBNXTKKO-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL42710

Molecule Features

CHEMBL42710 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 EUGENOL
The Cochrane Collaboration EUGENOL

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 CHEMBL42710. 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
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.999
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.974
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.805
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.457
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.400
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.373
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.353
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.301
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.283
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.266
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.246
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.241
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.221
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.220
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.999
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.778
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.729
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.660
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.564
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.544
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.538
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.473
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.447
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.437
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.402
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.383
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.373
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.328
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.308
CHEMBL2392 DNA polymerase beta Homo sapiens 0.283
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.278
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.248
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.237
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
164.2 164.0837 2.58 3 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.29 - 2.4 2.4 1 12 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL42710. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RRAFCDWBNXTKKO-UHFFFAOYSA-N
PubChem SID: 144204685 SID: 144209238 SID: 144210425 SID: 170465464 SID: 17389879 SID: 26747361 SID: 26753011 SID: 50105594
Wikipedia Eugenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL42710



ACToR 97-53-0
BindingDB 50164168
Brenda 91093 909
ChEBI 4917
DrugBank DB09086
DrugCentral 4648
eMolecules 500709
EPA CompTox Dashboard DTXSID9020617
FDA SRS 3T8H1794QW
Guide to Pharmacology 2425
Human Metabolome Database HMDB0005809
IBM Patent System B5B98C08A3C7845DBFBBC93CDD1981D2
KEGG Ligand C10453
LINCS LSM-2720
Metabolights MTBLC4917
MolPort MolPort-001-783-095
Nikkaji J3.977B
NMRShiftDB 10009242
PDBe EOL
PubChem 3314
PubChem: Thomson Pharma 15321782
Rhea 4917
SureChEMBL SCHEMBL20361
ZINC ZINC000000001411

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