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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14370
CHEMBL14370
Compound Name REBOXETINE
ChEMBL Synonyms REBOXETINE | REBOXETINE MESYLATE | PNU-155950E | FCE 20124 | EDRONAX
Max Phase 4 (Approved)
Trade Names EDRONAX
Molecular Formula C19H23NO3

Additional synonyms for CHEMBL14370 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccccc1OC(C2CNCCO2)c3ccccc3
Standard InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3 ...
Download InChI
Standard InChI Key CBQGYUDMJHNJBX-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL14370

Molecule Features

CHEMBL14370 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DEPRESSIVE DISORDERD003866EFO:0003761UNIPOLAR DEPRESSION4ATC

Clinical Data

ClinicalTrials.gov REBOXETINE
The Cochrane Collaboration REBOXETINE

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 CHEMBL14370. 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
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL4908 Trace amine-associated receptor 1 Mus musculus 0.988
CHEMBL313 Serotonin transporter Rattus norvegicus 0.986
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.941
CHEMBL3833 Trace amine-associated receptor 1 Rattus norvegicus 0.815
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.755
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.251



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.995
CHEMBL4908 Trace amine-associated receptor 1 Mus musculus 0.983
CHEMBL3833 Trace amine-associated receptor 1 Rattus norvegicus 0.777
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.462
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.415
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.395
CHEMBL338 Dopamine transporter Rattus norvegicus 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
313.4 313.1678 3.08 6 39.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.38 2.45 1.44 2 23 0.89

Structural Alerts

There are no structural alerts for CHEMBL14370

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX18 - reboxetine

ChemSpider ChemSpider:CBQGYUDMJHNJBX-UHFFFAOYSA-N
Wikipedia Reboxetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14370



BindingDB 50124566
ChEBI 91710
IBM Patent System B49942E448DDAD967FB05BD9A8B8DD4E
LINCS LSM-1561
PubChem 3022645
PubChem: Thomson Pharma 14850167
SureChEMBL SCHEMBL1694155

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