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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL295467
CHEMBL295467
Compound Name NISOXETINE
ChEMBL Synonyms [3H]-Nisoxetine | COMPOUND 89218 | LY-94939 | 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
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 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
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.831
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.818
CHEMBL238 Dopamine transporter Homo sapiens 0.787
CHEMBL338 Dopamine transporter Rattus norvegicus 0.715
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.646
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.566
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.382
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.305
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.240
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.224
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.204



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
CHEMBL238 Dopamine transporter Homo sapiens 0.999
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.998
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.996
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.930
CHEMBL338 Dopamine transporter Rattus norvegicus 0.911
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.831
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.711
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.639
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.540
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.469
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.442
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.346
CHEMBL5406 Histone-arginine methyltransferase CARM1 Homo sapiens 0.317
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.4 271.1572 3.42 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
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