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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1276010
CHEMBL1276010
Compound Name UNDECYLENIC ACID
ChEMBL Synonyms UNDECYLENIC ACID
Max Phase 0
Trade Names
Molecular Formula C11H20O2

Additional synonyms for CHEMBL1276010 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCCCCCCC=C
Standard InChI InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H ...
Download InChI
Standard InChI Key FRPZMMHWLSIFAZ-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


CHEMBL1276010

Molecule Features

CHEMBL1276010 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 UNDECYLENIC ACID
The Cochrane Collaboration UNDECYLENIC ACID

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 CHEMBL1276010. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4330 Cysteinyl leukotriene receptor 2 Homo sapiens 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.999
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.992
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.992
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.986
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.971
CHEMBL1798 Cysteinyl leukotriene receptor 1 Homo sapiens 0.969
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.961
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.950
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.942
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.900
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.859
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.838
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.825
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.805
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.650



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4330 Cysteinyl leukotriene receptor 2 Homo sapiens 0.999
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.999
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.998
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 0.994
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.988
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.987
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.986
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.981
CHEMBL3344 Fatty acid binding protein muscle Homo sapiens 0.979
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.975
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.963
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.953
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.951
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.936
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.934

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.3 184.1463 3.38 9 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 3.85 1.26 0 13 0.44

Structural Alerts

There are 11 structural alerts for CHEMBL1276010. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE54 - undecylenic acid, combinations

D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE04 - undecylenic acid

ChemSpider ChemSpider:FRPZMMHWLSIFAZ-UHFFFAOYSA-N
PubChem SID: 144205210 SID: 144210701 SID: 170465527 SID: 29215364 SID: 68715

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1276010



ACToR 1333-28-4 112-38-9
ChEBI 35045
ChemicalBook CB9286335
DrugCentral 3446
eMolecules 479767
EPA CompTox Dashboard DTXSID8035001
FDA SRS K3D86KJ24N
Human Metabolome Database HMDB0033724
IBM Patent System F9605692C7BB0CDE17A2CCA965E84775
LipidMaps LMFA01030036
Mcule MCULE-7928135942
Metabolights MTBLC35045
MolPort MolPort-002-507-392
Nikkaji J5.125J
NMRShiftDB 10008732
PubChem 5634
PubChem: Thomson Pharma 15171399
SureChEMBL SCHEMBL17827
ZINC ZINC000001577120

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