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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108030
CHEMBL108030
Compound Name UNDECANOATE
ChEMBL Synonyms UNDECANOATE
Max Phase 3
Trade Names
Molecular Formula C11H22O2

Additional synonyms for CHEMBL108030 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3 ...
Download InChI
Standard InChI Key ZDPHROOEEOARMN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL108030

Molecule Features

CHEMBL108030 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 UNDECANOATE
The Cochrane Collaboration UNDECANOATE

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 CHEMBL108030. 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
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 1.000
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.999
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.999
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.999
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.999
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.999
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.998
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.998
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.997
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.996
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.995
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.994
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.991
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.989
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.976
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.971



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 1.000
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 1.000
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.999
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.999
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.999
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.999
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.998
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.998
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.997
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.997
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.996

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.3 186.162 4.11 9 37.29 ACID


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
4.79 - 4.26 1.68 0 13 0.55

Structural Alerts

There are 9 structural alerts for CHEMBL108030. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZDPHROOEEOARMN-UHFFFAOYSA-N
PubChem SID: 144208229
Wikipedia Undecylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108030



ACToR 112-37-8
ChEBI 32368
eMolecules 485127
EPA CompTox Dashboard DTXSID8021690
FDA SRS 138ON3IIQG
Guide to Pharmacology 5533
Human Metabolome Database HMDB00947
IBM Patent System 30585A8EF31A9C7CAFA3AD9D0D9EB4C9
KEGG Ligand C17715
LipidMaps LMFA01010011
Mcule MCULE-5110587542
Metabolights MTBLC32368
MolPort MolPort-000-881-069
Nikkaji J1.993C
PDBe 11A
PubChem 8180
PubChem: Thomson Pharma 14794149
SureChEMBL SCHEMBL9266
ZINC ZINC000001586297

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