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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL973
CHEMBL973
Compound Name TERIFLUNOMIDE
ChEMBL Synonyms TERIFLUNOMIDE | HMR1726 | AUBAGIO
Max Phase 4 (Approved)
Trade Names AUBAGIO
Molecular Formula C12H9F3N2O2

Additional synonyms for CHEMBL973 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C(/C#N)\C(=O)Nc1ccc(cc1)C(F)(F)F)\O
Standard InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9) ...
Download InChI
Standard InChI Key UTNUDOFZCWSZMS-YFHOEESVSA-N

Sources

  • British National Formulary
  • Manually Added Drugs
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL973

Molecule Features

CHEMBL973 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dihydroorotate dehydrogenase inhibitor Dihydroorotate dehydrogenase Expert

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
IMMUNE SYSTEM DISEASESD007154EFO:0000540IMMUNE SYSTEM DISEASE4ATC
MULTIPLE SCLEROSISD009103EFO:0003885MULTIPLE SCLEROSIS4DailyMed
ClinicalTrials

Clinical Data

ClinicalTrials.gov TERIFLUNOMIDE
The Cochrane Collaboration TERIFLUNOMIDE

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 CHEMBL973. 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
CHEMBL2383 Dihydroorotate dehydrogenase Rattus norvegicus 1.000
CHEMBL2991 Dihydroorotate dehydrogenase Mus musculus 1.000
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.999
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 0.996
CHEMBL5669 Epoxide hydrolase 2 Rattus norvegicus 0.982
CHEMBL3486 Dihydroorotate dehydrogenase Plasmodium falciparum 0.970
CHEMBL6080 Smoothened homolog Mus musculus 0.828
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.611
CHEMBL4794 Vanilloid receptor Homo sapiens 0.401
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 0.273



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2383 Dihydroorotate dehydrogenase Rattus norvegicus 1.000
CHEMBL2991 Dihydroorotate dehydrogenase Mus musculus 1.000
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 1.000
CHEMBL3486 Dihydroorotate dehydrogenase Plasmodium falciparum 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.993
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.981
CHEMBL5669 Epoxide hydrolase 2 Rattus norvegicus 0.957
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 0.940
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.854
CHEMBL6080 Smoothened homolog Mus musculus 0.460
CHEMBL4794 Vanilloid receptor Homo sapiens 0.271

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.2 270.0616 2.09 3 73.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.2 - 1.52 -.91 1 19 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL973. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 - IMMUNOSUPPRESSANTS
L04A - IMMUNOSUPPRESSANTS
L04AA - Selective immunosuppressants
L04AA31 - teriflunomide

ChemSpider ChemSpider:UTNUDOFZCWSZMS-YFHOEESVSA-N
DailyMed teriflunomide
Wikipedia Teriflunomide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL973



ACToR 108605-62-5
BindingDB 50018011
Brenda 147806 55910 6758 163092
ChEBI 68540
DrugBank DB08880
DrugCentral 4634
eMolecules 26948188
FDA SRS 1C058IKG3B
Guide to Pharmacology 6844
Metabolights MTBLC68540
MolPort MolPort-005-943-824
Nikkaji J994.777I J690.639G
PDBe A26
PubChem 54684141
PubChem: Drugs of the Future 12014666
PubChem: Thomson Pharma 15221873
SureChEMBL SCHEMBL22661
ZINC ZINC000013512456

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