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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87493
CHEMBL87493
Compound Name FENFLURAMINE
ChEMBL Synonyms FENFLURAMINE | PONDIMIN | FENFLURAMINE HYDROCHLORIDE | AHR-3002
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names PONDIMIN
Molecular Formula C12H16F3N

Additional synonyms for CHEMBL87493 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(C)Cc1cccc(c1)C(F)(F)F
Standard InChI InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)1 ...
Download InChI
Standard InChI Key DBGIVFWFUFKIQN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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  • Withdrawn Drugs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


CHEMBL87493

Molecule Features

CHEMBL87493 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year
Country United States
Reason Valvulopathy

Clinical Data

ClinicalTrials.gov FENFLURAMINE
The Cochrane Collaboration FENFLURAMINE

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 CHEMBL87493. 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
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.998
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.997
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.968
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.944
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.935
CHEMBL2808 LXR-alpha Homo sapiens 0.925
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.897
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.818
CHEMBL4093 LXR-beta Homo sapiens 0.756
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.545
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.533
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 0.501
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.430
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.999
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.998
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.993
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.991
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.969
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.966
CHEMBL2808 LXR-alpha Homo sapiens 0.933
CHEMBL4093 LXR-beta Homo sapiens 0.912
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.868
CHEMBL2581 Cathepsin D Homo sapiens 0.851
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 0.831
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.794
CHEMBL1667665 Transient receptor potential M8 protein Canis familiaris 0.734
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.604
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.279

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
231.3 231.1235 3.36 5 12.03 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.23 3.55 .91 1 16 0.82

Structural Alerts

There are no structural alerts for CHEMBL87493

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A08 - ANTIOBESITY PREPARATIONS, EXCL. DIET PRODUCTS
A08A - ANTIOBESITY PREPARATIONS, EXCL. DIET PRODUCTS
A08AA - Centrally acting antiobesity products
A08AA02 - fenfluramine

ChemSpider ChemSpider:DBGIVFWFUFKIQN-UHFFFAOYSA-N
PubChem SID: 144205250 SID: 29215428
Wikipedia Fenfluramine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87493



ACToR 5220-89-3 458-24-2
BindingDB 84738
ChEBI 5000
DrugBank DB00574
DrugCentral 1150
EPA CompTox Dashboard DTXSID4023044
Guide to Pharmacology 4613
IBM Patent System 3E19CF71481F66C3AF45C38DF782D284
KEGG Ligand C06996
Nikkaji J5.760F
PharmGKB PA449592 PA164747936
PubChem 3337
PubChem: Thomson Pharma 15172399
SureChEMBL SCHEMBL16215

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