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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 Compound 89218 | [3H]-Nisoxetine | Nisoxetine | LY-94939
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL295467

Alternate Forms of Compound in ChEMBL


CHEMBL295467

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 0.999
CHEMBL2016 Coagulation factor IX Homo sapiens 0.944
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.780
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.697
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.627
CHEMBL238 Dopamine transporter Homo sapiens 0.606
CHEMBL338 Dopamine transporter Rattus norvegicus 0.554
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.428
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.418
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.395
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.354
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.344
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.315
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.312
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.235



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 0.999
CHEMBL238 Dopamine transporter Homo sapiens 0.998
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.996
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.956
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.870
CHEMBL338 Dopamine transporter Rattus norvegicus 0.868
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.844
CHEMBL2016 Coagulation factor IX Homo sapiens 0.762
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.585
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.454
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.436
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.395
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.325
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.315
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.273
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.220

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL295467



ACToR 53179-07-0
BindinDB 22417
ChEBI 73410
Guide to Pharmacology 4637
IBM Patent System 7E1BB053680F0F8450443348F96CE587
IBM Patents EP0831799A1
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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