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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL367149
CHEMBL367149
Compound Name DOCONEXENT
ChEMBL Synonyms DOCONEXENT | OMEGA-3 MARINE TRIGLYCERIDES
Max Phase 3
Trade Names
Molecular Formula C22H32O2

Additional synonyms for CHEMBL367149 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/C\C=C/CCC(=O)O
Standard InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key MBMBGCFOFBJSGT-KUBAVDMBSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL367149

Molecule Features

CHEMBL367149 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
AdenomaD000236EFO:0005406colorectal adenoma2ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis3ClinicalTrials
Cystic FibrosisD003550Orphanet:586Cystic fibrosis2ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus2ClinicalTrials
Kidney DiseasesD007674EFO:0003086kidney disease0ClinicalTrials
Movement DisordersD009069EFO:0004280movement disorder2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease1ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia2ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma0ClinicalTrials
HypertriglyceridemiaD015228EFO:0004211Hypertriglyceridemia1ClinicalTrials
Lupus Erythematosus, SystemicD008180EFO:0002690systemic lupus erythematosus2ClinicalTrials
Cognitive DysfunctionD060825HP:0100543cognitive impairment0ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease3ClinicalTrials
Death, Sudden, CardiacD016757EFO:0004278sudden cardiac arrest1ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy2ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease3ClinicalTrials
Crohn DiseaseD003424EFO:0000384Crohn's disease3ClinicalTrials
Phobia, SocialD000072861EFO:1001917social anxiety disorder2ClinicalTrials
Tachycardia, VentricularD017180EFO:0005306ventricular tachycardia1ClinicalTrials
AgingD000375GO:0007568aging1ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease3ClinicalTrials
Fatty LiverD005234HP:0001397Hepatic steatosis2ClinicalTrials
Macular DegenerationD008268EFO:0001365age-related macular degeneration1ClinicalTrials
Retinopathy of PrematurityD012178EFO:1001158retinopathy of prematurity2ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence3ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury2ClinicalTrials
AsthmaD001249EFO:0000270asthma1ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
InflammationD007249MP:0001845inflammation2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Retinitis PigmentosaD012174Orphanet:791Retinitis pigmentosa2ClinicalTrials
CarcinomaD002277EFO:0000313carcinoma3ClinicalTrials
PregnancyD011247EFO:0002950pregnancy3ClinicalTrials
Premature BirthD047928EFO:0003917premature birth3ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease2ClinicalTrials
AmblyopiaD0005501ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ClinicalTrials
Digestive System DiseasesD004066EFO:0000405digestive system disease3ClinicalTrials
Heart FailureD006333EFO:0003144heart failure3ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Non-alcoholic Fatty Liver DiseaseD065626EFO:0003095non-alcoholic fatty liver disease2ClinicalTrials
ObesityD009765EFO:0001073obesity3ClinicalTrials

Clinical Data

ClinicalTrials.gov DOCONEXENT
The Cochrane Collaboration DOCONEXENT

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 CHEMBL367149. 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
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.995
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.981
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.955
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.903
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.860
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.723
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.720
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.627
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.455
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.357
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.324
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.321
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.999
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.989
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.986
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.950
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.935
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.933
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 0.917
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.904
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.793
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.769
CHEMBL3344 Fatty acid binding protein muscle Homo sapiens 0.765
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.756
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.707
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.457
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.441
CHEMBL3683 Glutamate receptor ionotropic kainate 2 Homo sapiens 0.401

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
328.5 328.2402 6.55 14 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
4.58 - 7.26 4.49 0 24 0.37

Structural Alerts

There are 3 structural alerts for CHEMBL367149. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MBMBGCFOFBJSGT-KUBAVDMBSA-N
PubChem SID: 144205545 SID: 26754926 SID: 26754927 SID: 26754928 SID: 50110834
Wikipedia Docosahexaenoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL367149



ACToR 25377-50-8 6217-54-5
Atlas docosahexaenoic acid
BindingDB 50210259
Brenda 148658 40206 207342 10000 56371 4947 207341 15743 206114 207340 115590 197889 15543
ChEBI 28125
DrugBank DB03756
DrugCentral 4289
eMolecules 508115
EPA CompTox Dashboard DTXSID5040465
FDA SRS ZAD9OKH9JC
Guide to Pharmacology 1051
Human Metabolome Database HMDB0002183
KEGG Ligand C06429
LINCS LSM-42954
LipidMaps LMFA01030185
Metabolights MTBLC28125
MolPort MolPort-003-932-890
Nikkaji J381.483A
PDBe HXA
PubChem 445580
PubChem: Thomson Pharma 14924254
SureChEMBL SCHEMBL19577
ZINC ZINC000004474564

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