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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL8659
CHEMBL8659
Compound Name OLEIC ACID
ChEMBL Synonyms OLEIC ACID
Max Phase 2
Trade Names
Molecular Formula C18H34O2

Additional synonyms for CHEMBL8659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC\C=C/CCCCCCCC(=O)O
Standard InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key ZQPPMHVWECSIRJ-KTKRTIGZSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL8659

Molecule Features

CHEMBL8659 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GliomaD005910EFO:0000326central nervous system cancer1ClinicalTrials
AdenomaD000236EFO:0005406colorectal adenoma2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis1ClinicalTrials

Clinical Data

ClinicalTrials.gov OLEIC ACID
The Cochrane Collaboration OLEIC 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 CHEMBL8659. 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
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 1.000
CHEMBL3455 Anandamide amidohydrolase Mus musculus 1.000
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 1.000
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 1.000
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 1.000
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 1.000
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 1.000
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 1.000
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 1.000
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 1.000
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 1.000
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 1.000
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 1.000
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
282.5 282.2559 6.11 15 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 7.42 4.83 0 20 0.29

Structural Alerts

There are 7 structural alerts for CHEMBL8659. To view alerts please click here.

Compound Cross References

HRAC Z - UNKNOWN
Z4 - OTHER
Z413 - OLEIC ACID
ChemSpider ChemSpider:ZQPPMHVWECSIRJ-KTKRTIGZSA-N
PubChem SID: 144204637 SID: 144209165 SID: 144213641 SID: 17388831 SID: 26732603 SID: 26752911 SID: 75221
Wikipedia Oleic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL8659



ACToR 68412-07-7
BindingDB 50150484
Brenda 121942 48915 195593 108791 488 34805 380
ChEBI 16196
ChemicalBook CB7228241
DrugCentral 3400
eMolecules 476169
EPA CompTox Dashboard DTXSID1025809
FDA SRS 2UMI9U37CP
Guide to Pharmacology 1054
Human Metabolome Database HMDB0000207 HMDB0000573
IBM Patent System 4A09A66A2C608F6E4EDA19468D17C232
KEGG Ligand C00712
LipidMaps LMFA01030002
Metabolights MTBLC16196
MolPort MolPort-001-788-274
Nikkaji J2.460K
NMRShiftDB 10008720
PDBe OLA
PubChem 445639
PubChem: Drugs of the Future 87550986
PubChem: Thomson Pharma 14750979
SureChEMBL SCHEMBL1138
ZINC ZINC000006845860

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