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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418995
CHEMBL418995
Compound Name AMINEPTINE
ChEMBL Synonyms Amineptine | AMINEPTINE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C22H27NO2

Additional synonyms for CHEMBL418995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCCCCNC1c2ccccc2CCc3ccccc13
Standard InChI InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9 ...
Download InChI
Standard InChI Key ONNOFKFOZAJDHT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL418995

Molecule Features

CHEMBL418995 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1999
Country France; Thailand
Reason Abuse; Dependence; Severe Acne
Class Dermatological toxicity; Misuse

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dopamine D1 and D2 receptor antagonist Dopamine D1 and D2 receptor PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov AMINEPTINE
The Cochrane Collaboration AMINEPTINE

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 CHEMBL418995. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.908
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.862

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.984
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.764
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.364
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.339

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
337.5 337.2042 4.5 8 49.33 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.75 8.82 3.98 1.47 2 25 0.7

Structural Alerts

There are 5 structural alerts for CHEMBL418995. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AA - Non-selective monoamine reuptake inhibitors
N06AA19 - amineptine

ChemSpider ChemSpider:ONNOFKFOZAJDHT-UHFFFAOYSA-N
PubChem SID: 144206864
Wikipedia Amineptine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL418995



ACToR 57574-09-1
BindingDB 50292474
ChEBI 32499
DrugCentral 161
EPA CompTox Dashboard DTXSID1048831
FDA SRS 27T1I13L6G
IBM Patent System 992BC484A96D1EBCF097FDF87B9CDF76
LINCS LSM-45457
Nikkaji J11.860E
PubChem 38988248 34870
PubChem: Thomson Pharma 14976666
SureChEMBL SCHEMBL34086
ZINC ZINC000002001740

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