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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL281594
CHEMBL281594
Compound Name VANOXERINE
ChEMBL Synonyms Vanoxerine | GBR-12909
Max Phase 3
Trade Names
Molecular Formula C28H32F2N2O

Additional synonyms for CHEMBL281594 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4
Standard InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(3 ...
Download InChI
Standard InChI Key NAUWTFJOPJWYOT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL281594

Molecule Features

CHEMBL281594 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

Clinical Data

ClinicalTrials.gov VANOXERINE
The Cochrane Collaboration VANOXERINE

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 CHEMBL281594. 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
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.999
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.996
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.993
CHEMBL3465 Sigma opioid receptor Mus musculus 0.987
CHEMBL240 HERG Homo sapiens 0.985
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.969
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.937
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.926
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.897



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL1941 Histamine H2 receptor Homo sapiens 1.000
CHEMBL3427 Dopamine D2 receptor Mus musculus 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.996
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.996
CHEMBL3465 Sigma opioid receptor Mus musculus 0.995

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
450.6 450.2483 6.11 10 15.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.55 5.35 4.93 3 33 0.37

Structural Alerts

There are no structural alerts for CHEMBL281594

Compound Cross References

ChemSpider ChemSpider:NAUWTFJOPJWYOT-UHFFFAOYSA-N
PubChem SID: 104171142 SID: 11111021 SID: 11111022 SID: 11113492 SID: 124879806 SID: 26751714 SID: 50104404 SID: 90341225
Wikipedia Vanoxerine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL281594



ACToR 67469-69-6
BindingDB 22165
ChEBI 64089
DrugBank DB03701
eMolecules 1933654
EPA CompTox Dashboard DTXSID8045143
FDA SRS 90X28IKH43
IBM Patent System 2746B06E06F55124DC1A5650D3E4E1CE
LINCS LSM-2703
Nikkaji J259.982A
PubChem 3455
PubChem: Thomson Pharma 14759906
SureChEMBL SCHEMBL246574
ZINC ZINC000022034135

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