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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL93077
CHEMBL93077
Compound Name ADRAFINIL
ChEMBL Synonyms ADRAFINIL
Max Phase 0
Trade Names
Molecular Formula C15H15NO3S

Additional synonyms for CHEMBL93077 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ONC(=O)C[S+]([O-])C(c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12 ...
Download InChI
Standard InChI Key CGNMLOKEMNBUAI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL93077

Molecule Features

CHEMBL93077 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ADRAFINIL
The Cochrane Collaboration ADRAFINIL

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 CHEMBL93077. 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
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.998
CHEMBL338 Dopamine transporter Rattus norvegicus 0.984
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.976
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.975
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.959
CHEMBL2590 Aminopeptidase N Sus scrofa 0.956
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.911
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 0.902
CHEMBL3706 ADAM17 Homo sapiens 0.849
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.706
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.526
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.235
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.222
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL338 Dopamine transporter Rattus norvegicus 0.997
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.995
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.976
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.962
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.929
CHEMBL2590 Aminopeptidase N Sus scrofa 0.918
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.916
CHEMBL3706 ADAM17 Homo sapiens 0.720
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 0.624
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.453
CHEMBL1907 Aminopeptidase N Homo sapiens 0.392
CHEMBL5192 Botulinum neurotoxin type A Clostridium botulinum 0.322
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.263
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.257
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.230
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.221
CHEMBL2716 Histone deacetylase 7 Homo sapiens 0.221
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.208
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
289.4 289.0773 2.03 5 66.4 NEUTRAL


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
8.22 - 1.6 1.53 2 20 0.65

Structural Alerts

There are 10 structural alerts for CHEMBL93077. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06B - PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BX - Other psychostimulants and nootropics
N06BX17 - adrafinil

ChemSpider ChemSpider:CGNMLOKEMNBUAI-UHFFFAOYSA-N
PubChem SID: 144205811 SID: 29217469 SID: 50111697
Wikipedia Adrafinil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL93077



ACToR 63547-13-7
ChEBI 135200
ChemicalBook CB7245226
DrugCentral 95
eMolecules 10202187
EPA CompTox Dashboard DTXSID4046498
IBM Patent System 3D1D771B29E20835D869782E0B4D0AE8
MolPort MolPort-005-942-274
Nikkaji J33.368I
PubChem 3033226
PubChem: Drugs of the Future 12013932
PubChem: Thomson Pharma 15394225
SureChEMBL SCHEMBL49334

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