ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL295467
CHEMBL295467
Compound Name NISOXETINE
ChEMBL Synonyms Nisoxetine | LY-94939 | COMPOUND 89218 | [3H]-Nisoxetine
Max Phase 0
Trade Names
Molecular Formula C17H21NO2

Additional synonyms for CHEMBL295467 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCC(Oc1ccccc1OC)c2ccccc2
Standard InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7 ...
Download InChI
Standard InChI Key ITJNARMNRKSWTA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL295467

Molecule Features

CHEMBL295467 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 NISOXETINE
The Cochrane Collaboration NISOXETINE

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 CHEMBL295467. 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
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.998
CHEMBL338 Dopamine transporter Rattus norvegicus 0.797
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.723
CHEMBL238 Dopamine transporter Homo sapiens 0.487
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.432
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.348
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.343
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.337
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.304



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
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.997
CHEMBL238 Dopamine transporter Homo sapiens 0.997
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.991
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.923
CHEMBL338 Dopamine transporter Rattus norvegicus 0.866
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.823
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.721
CHEMBL4631 Endothelin receptor ET-B Rattus norvegicus 0.684
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.355
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.327
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.324
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.263
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.259
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.224
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.4 271.1572 3.07 7 30.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.16 2.34 -.25 2 20 0.84

Structural Alerts

There are no structural alerts for CHEMBL295467

Compound Cross References

ChemSpider ChemSpider:ITJNARMNRKSWTA-UHFFFAOYSA-N
PubChem SID: 104171195 SID: 144203754 SID: 170466483 SID: 26752034 SID: 50104694 SID: 90341689
Wikipedia Nisoxetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL295467



ACToR 53179-07-0
BindingDB 22417
ChEBI 73410
DrugBank DB09186
EPA CompTox Dashboard DTXSID0045175
Guide to Pharmacology 4637
IBM Patent System 7E1BB053680F0F8450443348F96CE587
LINCS LSM-1934
PubChem 4500
PubChem: Thomson Pharma 14799314
SureChEMBL SCHEMBL124289

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