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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248702
CHEMBL248702
Compound Name DEXFENFLURAMINE
ChEMBL Synonyms REDUX | DEXFENFLURAMINE HYDROCHLORIDE | S 5614 HCL | DEXFENFLURAMINE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names REDUX
Molecular Formula C12H16F3N

Additional synonyms for CHEMBL248702 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN[C@@H](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-VIFPVBQESA-N

Sources

  • British National Formulary
  • DrugMatrix
  • 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  • Withdrawn Drugs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


CHEMBL248702

Molecule Features

CHEMBL248702 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1997
Country United Kingdom; United States; European Union; Canada; Malasia; India; Saudi Arabia
Reason Cardiac valvular disease

Clinical Data

ClinicalTrials.gov DEXFENFLURAMINE
The Cochrane Collaboration DEXFENFLURAMINE

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 CHEMBL248702. 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 CHEMBL248702

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
A08AA04 - dexfenfluramine

ChemSpider ChemSpider:DBGIVFWFUFKIQN-VIFPVBQESA-N
Wikipedia Dexfenfluramine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248702



ACToR 3239-44-9
BindingDB 85596
ChEBI 439329
DrugBank DB01191
DrugCentral 832
FDA SRS E35R3G56OV
Human Metabolome Database HMDB0015322
IBM Patent System 9E57E5E40F6D83DAC3C589F896D64DA6
LINCS LSM-5685
Nikkaji J13.711A
PubChem 66265
PubChem: Thomson Pharma 14822931 15220690
SureChEMBL SCHEMBL16706
ZINC ZINC000000000294

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