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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30400
CHEMBL30400
Compound Name OXILOFRINE
ChEMBL Synonyms Oxilofrine
Max Phase 0
Trade Names
Molecular Formula C10H15NO2

Additional synonyms for CHEMBL30400 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(C)C(O)c1ccc(O)cc1
Standard InChI InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10- ...
Download InChI
Standard InChI Key OXFGTKPPFSCSMA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL30400

Molecule Features

CHEMBL30400 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov OXILOFRINE
The Cochrane Collaboration OXILOFRINE

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 CHEMBL30400. 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
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.995
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.972
CHEMBL4198 Inhibitor of apoptosis protein 3 Homo sapiens 0.871
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.792
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.763
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.757
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.378
CHEMBL242 Estrogen receptor beta Homo sapiens 0.362
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.306
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.201



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.995
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.972
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.938
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.913
CHEMBL4198 Inhibitor of apoptosis protein 3 Homo sapiens 0.912
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.910
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.905
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.719
CHEMBL242 Estrogen receptor beta Homo sapiens 0.668
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.502
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.291
CHEMBL3318 Tyrosinase Agaricus bisporus 0.283

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
181.2 181.1103 0.99 3 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 9.62 .48 -1.72 1 13 0.65

Structural Alerts

There are no structural alerts for CHEMBL30400

Compound Cross References

ChemSpider ChemSpider:OXFGTKPPFSCSMA-UHFFFAOYSA-N
PubChem SID: 50125800
Wikipedia Oxilofrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30400



ACToR 67381-70-8 365-26-4 52671-39-3
Brenda 97198 91711
EPA CompTox Dashboard DTXSID30110025
IBM Patent System DE75B52D6064C1E24DFAF50BAFF4FC3E
Nikkaji J3.031.294E
PubChem 9701
PubChem: Thomson Pharma 14748378
SureChEMBL SCHEMBL147458

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