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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1197051
CHEMBL1197051
Compound Name ISOXSUPRINE
ChEMBL Synonyms ISOXSUPRINE | DUVADILAN | DUVADILAN RET | ISOXSUPRINE HYDROCHLORIDE | DEFENCIN | VASODILAN
Max Phase 4 (Approved)
Trade Names VASODILAN | DUVADILAN | DEFENCIN | DUVADILAN RET
Molecular Formula C18H23NO3

Additional synonyms for CHEMBL1197051 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2
Standard InChI InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21 ...
Download InChI
Standard InChI Key BMUKKTUHUDJSNZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1197051

Molecule Features

CHEMBL1197051 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor alpha-1 antagonist Adrenergic receptor alpha-1 PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed
Beta-2 adrenergic receptor agonist Beta-2 adrenergic receptor PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov ISOXSUPRINE
The Cochrane Collaboration ISOXSUPRINE

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 CHEMBL1197051. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL2578 Scytalone dehydratase Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae) 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.995
CHEMBL242 Estrogen receptor beta Homo sapiens 0.959
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.946
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.941
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.727
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.316
CHEMBL3399910 Probable G-protein coupled receptor 88 Homo sapiens 0.279
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.253
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL2578 Scytalone dehydratase Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae) 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.996
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.993
CHEMBL242 Estrogen receptor beta Homo sapiens 0.970
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.885
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.835
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.334

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.4 301.1678 2.87 7 61.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.96 8.41 2.8 1.76 2 22 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL1197051. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AA - 2-amino-1-phenylethanol derivatives
C04AA01 - isoxsuprine

ChemSpider ChemSpider:BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Wikipedia Isoxsuprine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1197051



ACToR 395-28-8
ChEBI 91855
DrugCentral 1510
EPA CompTox Dashboard DTXSID9023178
IBM Patent System 6DA43D88C68FEECF7C706DAB1D6F7B9A
LINCS LSM-1778
Nikkaji J5.719C
PubChem 3783
PubChem: Thomson Pharma 16748484
SureChEMBL SCHEMBL181079

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