ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL471036
CHEMBL471036
Compound Name LITOXETINE
ChEMBL Synonyms LITOXETINE
Max Phase 0
Trade Names
Molecular Formula C16H19NO

Additional synonyms for CHEMBL471036 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(OC1CCNCC1)c2ccc3ccccc3c2
Standard InChI InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9 ...
Download InChI
Standard InChI Key MJJDYOLPMGIWND-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL471036

Molecule Features

CHEMBL471036 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 LITOXETINE
The Cochrane Collaboration LITOXETINE

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 CHEMBL471036. 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
CHEMBL228 Serotonin transporter Homo sapiens 0.997
CHEMBL222 Norepinephrine transporter Homo sapiens 0.975
CHEMBL238 Dopamine transporter Homo sapiens 0.946
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.294

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL222 Norepinephrine transporter Homo sapiens 0.999
CHEMBL238 Dopamine transporter Homo sapiens 0.999
CHEMBL228 Serotonin transporter Homo sapiens 0.997
CHEMBL3795 Melanocortin receptor 1 Homo sapiens 0.443
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.394
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.322
CHEMBL3048 Nitric-oxide synthase, brain Rattus norvegicus 0.284
CHEMBL6184 Transporter Rattus norvegicus 0.276
CHEMBL240 HERG Homo sapiens 0.219
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.218

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
241.3 241.1467 2.12 3 21.26 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.8 3.17 .84 2 18 0.89

Structural Alerts

There are no structural alerts for CHEMBL471036

Compound Cross References

ChemSpider ChemSpider:MJJDYOLPMGIWND-UHFFFAOYSA-N
Wikipedia Litoxetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL471036



ACToR 86811-09-8
BindingDB 50278564
EPA CompTox Dashboard DTXSID30235828
FDA SRS 9980ST005G
IBM Patent System E20E9E68136FFE1A6685E0338C2F5EAC
Nikkaji J325.984F
PubChem 65650
PubChem: Thomson Pharma 15196453
SureChEMBL SCHEMBL119884
ZINC ZINC000000003647

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