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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL962
CHEMBL962
Compound Name EPOPROSTENOL SODIUM
ChEMBL Synonyms EPOPROSTENOL SODIUM | U-53,217A | VELETRI | FLOLAN | EPOPROSTENOLSODIUM
Max Phase 4 (Approved)
Trade Names EPOPROSTENOL SODIUM | FLOLAN | VELETRI
Molecular Formula C20H31NaO5

Additional synonyms for CHEMBL962 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(=C/CCCC(=O ...
Download SMILES
Standard InChI InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5- ...
Download InChI
Standard InChI Key LMHIPJMTZHDKEW-XQYLJSSYSA-M

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL962

Molecule Features

CHEMBL962 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Prostanoid IP receptor agonist Prostanoid IP receptor FDA ISBN

Clinical Data

ClinicalTrials.gov EPOPROSTENOL SODIUM
The Cochrane Collaboration EPOPROSTENOL SODIUM

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 CHEMBL962. 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
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 1.000
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1995 Prostanoid IP receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.993
CHEMBL402 HMG-CoA reductase Homo sapiens 0.982
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.870
CHEMBL2966 Adenosine deaminase Bos taurus 0.531
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.516
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.468
CHEMBL3377 Neuraminidase Influenza B virus (strain B/Lee/1940) 0.208



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 1.000
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 1.000
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 1.000
CHEMBL1995 Prostanoid IP receptor Homo sapiens 1.000
CHEMBL402 HMG-CoA reductase Homo sapiens 1.000
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.999
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 0.996
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.962
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.958
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.936

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
352.5 352.225 3.41 10 86.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.7 - 1.75 -.92 0 25 0.41

Structural Alerts

There are 3 structural alerts for CHEMBL962. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LMHIPJMTZHDKEW-XQYLJSSYSA-M
DailyMed epoprostenol sodium
PubChem SID: 144205984
Wikipedia Prostacyclin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL962



ACToR 61849-14-7
ChEBI 31548
ChemicalBook CB2969864
eMolecules 713548 27315530 25685604
EPA CompTox Dashboard DTXSID3046617
FDA SRS 4K04IQ1OF4
MolPort MolPort-006-132-470
Nikkaji J18.157I
PubChem 6364626
PubChem: Drugs of the Future 12013444
PubChem: Thomson Pharma 117683428
SureChEMBL SCHEMBL41344

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LMHIPJMTZHDKEW-XQYLJSSYSA-M spacer
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