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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL641
CHEMBL641
Compound Name ATOMOXETINE
ChEMBL Synonyms TOMOXETINE | LY-139603 | Strattera | Atomoxetine | TOMOXETINE HYDROCHLORIDE | STRATTERA | ATOMOXETINE 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 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence1ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence1ClinicalTrials
Hypotension, OrthostaticD007024EFO:0005252orthostatic hypotension2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence2ClinicalTrials
Autistic DisorderD001321EFO:0003758autism3ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus0ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence1ClinicalTrials
Sleep Apnea, ObstructiveD020181EFO:0003918obstructive sleep apnea1ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials
Amphetamine-Related DisordersD019969EFO:0004701metamphetamine dependence1ClinicalTrials
ClinicalTrials
Cognitive DysfunctionD060825HP:0100543cognitive impairment2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease0ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder4ClinicalTrials
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FDA
ATC
ClinicalTrials

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
CHEMBL313 Serotonin transporter Rattus norvegicus 0.998
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.997
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.997
CHEMBL238 Dopamine transporter Homo sapiens 0.991
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.904
CHEMBL5736 Glucagon Homo sapiens 0.892
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.426
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.343
CHEMBL5406 Histone-arginine methyltransferase CARM1 Homo sapiens 0.257



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 0.997
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.964
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.958
CHEMBL4631 Endothelin receptor ET-B Rattus norvegicus 0.852
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.802
CHEMBL5736 Glucagon Homo sapiens 0.688
CHEMBL338 Dopamine transporter Rattus norvegicus 0.452
CHEMBL5406 Histone-arginine methyltransferase CARM1 Homo sapiens 0.224

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.4 255.1623 3.72 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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