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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL641
CHEMBL641
Compound Name ATOMOXETINE
ChEMBL Synonyms Strattera | ATOMOXETINE HYDROCHLORIDE | TOMOXETINE | ATOMOXETINE | STRATTERA | LY-139603 | TOMOXETINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names STRATTERA | ATOMOXETINE HYDROCHLORIDE
Molecular Formula C17H21NO

Additional synonyms for CHEMBL641 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCC[C@@H](Oc1ccccc1C)c2ccccc2
Standard InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9 ...
Download InChI
Standard InChI Key VHGCDTVCOLNTBX-QGZVFWFLSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL641

Molecule Features

CHEMBL641 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Norepinephrine transporter inhibitor Norepinephrine transporter DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ATTENTION DEFICIT DISORDER WITH HYPERACTIVITYD001289EFO:0003888ATTENTION DEFICIT HYPERACTIVITY DISORDER4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
FDA
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov ATOMOXETINE
The Cochrane Collaboration ATOMOXETINE

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 CHEMBL641. 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
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.996
CHEMBL313 Serotonin transporter Rattus norvegicus 0.990
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.969
CHEMBL238 Dopamine transporter Homo sapiens 0.948
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.794
CHEMBL5736 Glucagon Homo sapiens 0.783
CHEMBL338 Dopamine transporter Rattus norvegicus 0.281
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.265



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.986
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.959
CHEMBL4631 Endothelin receptor ET-B Rattus norvegicus 0.953
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.875
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.748
CHEMBL5736 Glucagon Homo sapiens 0.553
CHEMBL338 Dopamine transporter Rattus norvegicus 0.331
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.239

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.4 255.1623 3.58 6 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
- 10.15 3.36 .77 2 19 0.85

Structural Alerts

There are no structural alerts for CHEMBL641

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06B - PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BA - Centrally acting sympathomimetics
N06BA09 - atomoxetine

ChemSpider ChemSpider:VHGCDTVCOLNTBX-QGZVFWFLSA-N
DailyMed atomoxetine hydrochloride
PubChem SID: 11114266
Wikipedia Atomoxetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL641



ACToR 83015-26-3
BindingDB 50366567
Brenda 80131
ChEBI 127342
DrugBank DB00289
DrugCentral 256
eMolecules 1883572
EPA CompTox Dashboard DTXSID9044297
FDA SRS ASW034S0B8
Guide to Pharmacology 7118
Human Metabolome Database HMDB0014434
IBM Patent System 95FCF18A034150C7D2D1B114CA31E368
LINCS LSM-2452
Nikkaji J525.770K
PharmGKB PA134688071
PubChem 54841
PubChem: Thomson Pharma 14749997 15196878
SureChEMBL SCHEMBL34268
ZINC ZINC000001842633

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