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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460026
CHEMBL460026
Compound Name ICOSAPENT
ChEMBL Synonyms ICOSAPENT | OMEGA-3 MARINE TRIGLYCERIDES | eicosapentaenoic acid
Max Phase 3
Trade Names
Molecular Formula C20H30O2

Additional synonyms for CHEMBL460026 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O
Standard InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key JAZBEHYOTPTENJ-JLNKQSITSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL460026

Molecule Features

CHEMBL460026 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
ASTHMAD001249EFO:0000270ASTHMA2ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA0ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE2ClinicalTrials
ADENOMATOUS POLYPOSIS COLID011125Orphanet:733FAMILIAL ADENOMATOUS POLYPOSIS2ClinicalTrials
HYPERTRIGLYCERIDEMIAD015228EFO:0004211HYPERTRIGLYCERIDEMIA3ClinicalTrials
CHILD DEVELOPMENT DISORDERS, PERVASIVED002659EFO:0003756AUTISM SPECTRUM DISORDER2ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA2ClinicalTrials
SCHIZOPHRENIAD012559EFO:0000692SCHIZOPHRENIA2ClinicalTrials
ARTHRITIS, RHEUMATOIDD001172EFO:0000685RHEUMATOID ARTHRITIS3ClinicalTrials
BIPOLAR DISORDERD001714EFO:0000289BIPOLAR DISORDER1ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0000673PROSTATE ADENOCARCINOMA2ClinicalTrials
DEPRESSIVE DISORDERD003866EFO:0003761UNIPOLAR DEPRESSION3ClinicalTrials
ADENOMATOUS POLYPOSIS COLID011125EFO:0000662POLYP2ClinicalTrials

Clinical Data

ClinicalTrials.gov ICOSAPENT
The Cochrane Collaboration ICOSAPENT

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 CHEMBL460026. 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
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.999
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.991
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.988
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.987
CHEMBL3691 Autotaxin Homo sapiens 0.957
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.889
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.878
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.854
CHEMBL2083 Fatty acid binding protein adipocyte Homo sapiens 0.821
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.812
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.783
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.683
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.656



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 1.000
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.999
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.999
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.999
CHEMBL3344 Fatty acid binding protein muscle Homo sapiens 0.996
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.992
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.987
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.980
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.974
CHEMBL5339 G-protein coupled receptor 120 Homo sapiens 0.942
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.930
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.930

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.5 302.2246 5.99 13 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.75 - 6.5 3.88 0 22 0.34

Structural Alerts

There are 4 structural alerts for CHEMBL460026. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JAZBEHYOTPTENJ-JLNKQSITSA-N
PubChem SID: 144205544 SID: 26754924 SID: 26754925 SID: 50110832
Wikipedia Eicosapentaenoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460026



ACToR 10417-94-4
Atlas eicosapantaenoic acid
BindingDB 50242349
Brenda 41642 16892 20256 5496 126492 9998 2992 215747
ChEBI 28364
DrugBank DB00159
DrugCentral 3174
eMolecules 509162
EPA CompTox Dashboard DTXSID9041023
FDA SRS AAN7QOV9EA
Guide to Pharmacology 3362
Human Metabolome Database HMDB0001999
KEGG Ligand C06428
LINCS LSM-42964
LipidMaps LMFA01030759
Metabolights MTBLC28364
MolPort MolPort-003-933-180
Nikkaji J343.473G
PDBe EPA
PharmGKB PA164746077
PubChem 446284
PubChem: Thomson Pharma 14776226
SureChEMBL SCHEMBL20469
ZINC ZINC000004474603

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