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Compound Detail

CHEMBL1702

ATOMOXETINE HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1702
Name ATOMOXETINE HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key LUCXVPAZUDVVBT-UNTBIKODSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL641
Active Moiety CHEMBL641

Known Names

(r)-(-)-tomoxetine hydrochloride Atomoxetine (as hydrochloride) Atomoxetine hcl Atomoxetine hydrochloride LY-139603 NSC-759104 Strattera Tomoxetine Tomoxetine hydrochloride
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
9
Known Names
5
Indications
1
Mechanisms

Molecular Properties

255.4
MW (Da)
3.72
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2002
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Black Box Warning
USAN Stem -oxetine
USAN Year 2001

Extended Properties

Molecular Formula C17H22ClNO
MW 291.82
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.06

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Norepinephrine transporter inhibitor INHIBITOR Sodium-dependent noradrenaline transporter ✓ ✓

Indications

Attention Deficit Disorder with Hyperactivity Attention Deficit and Disruptive Behavior Disorders Syncope, Vasovagal Alzheimer Disease Sleep Apnea, Obstructive

Drug Warnings

Black Box Warning
General Warning
Country: United States
Black Box Warning
cardiotoxicity
Country: United States

Activity Summary

IC50 1 meas. best 7.7
Ki 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.7 7.7 20.0 1
Rattus norvegicus
CHEMBL376
 Ki 7.6 7.6 25.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 20.0 nM 7.7 Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-m... 34112854
Rattus norvegicus Ki = 25.1 nM 7.6 Binding affinity against 5-HT uptake site, using [3H]citalopram as radioligand i... 1447750

Literature References

PubMed DOI Target Context # Activities
20014752 10.1021/tx900326k Hepatotoxicity 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
34112854 10.1038/s41598-021-91700-7 Sodium-dependent noradrenaline transporter 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
- 10.6019/CHEMBL4513141 Staphylococcus aureus 1
- 10.6019/CHEMBL4513141 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513141 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513141 Escherichia coli 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 2 1
- 10.6019/CHEMBL4513141 Candida albicans 1
1447750 10.1021/jm00101a029 Rattus norvegicus 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
28512024 10.1016/j.bmcl.2017.05.010 Cytosolic endo-beta-N-acetylglucosaminidase 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 4 1

Data from ChEMBL 36 via Core Engine