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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290916
CHEMBL290916
Compound Name EDARAVONE
ChEMBL Synonyms MCI-186 | Radicut | EDARAVONE
Max Phase 3
Trade Names
Molecular Formula C10H10N2O

Additional synonyms for CHEMBL290916 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(C(=O)C1)c2ccccc2
Standard InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H, ...
Download InChI
Standard InChI Key QELUYTUMUWHWMC-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL290916

Molecule Features

CHEMBL290916 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AMYOTROPHIC LATERAL SCLEROSISD000690EFO:0000253AMYOTROPHIC LATERAL SCLEROSIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov EDARAVONE
The Cochrane Collaboration EDARAVONE

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 CHEMBL290916. 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
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.926
CHEMBL2392 DNA polymerase beta Homo sapiens 0.914
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.872
CHEMBL5514 Huntingtin Homo sapiens 0.774
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.751
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.733
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.694
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.301
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.247
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.238
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.214



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.903
CHEMBL2392 DNA polymerase beta Homo sapiens 0.787
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.780
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.777
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.766
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.715
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.663
CHEMBL5514 Huntingtin Homo sapiens 0.436
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.435
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.431
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.415
CHEMBL1901 Cholecystokinin A receptor Homo sapiens 0.377
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.359
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.351
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.319
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
174.2 174.0793 1.12 1 32.67 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.73 .73 .73 1 13 0.64

Structural Alerts

There are no structural alerts for CHEMBL290916

Compound Cross References

ChemSpider ChemSpider:QELUYTUMUWHWMC-UHFFFAOYSA-N
PubChem SID: 11113339 SID: 124883490 SID: 144205630 SID: 144208945 SID: 144213136 SID: 170465935 SID: 17389763 SID: 26746991 SID: 26751506 SID: 26757432 SID: 56422481 SID: 855774
Wikipedia Edaravone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290916



ACToR 89-25-8 115566-83-1
Brenda 169637
ChEBI 31530
DrugBank DB12243
DrugCentral 4156
eMolecules 529123
EPA CompTox Dashboard DTXSID9021130
FDA SRS S798V6YJRP
IBM Patent System 53FECA2EDC88A378559012B97E41010E
KEGG Ligand C13008
LINCS LSM-5486
MolPort MolPort-000-182-197
Nikkaji J37.341I
NMRShiftDB 20097610
PubChem 4021
PubChem: Drugs of the Future 12014003
PubChem: Thomson Pharma 15219562
Selleck Edaravone
SureChEMBL SCHEMBL4704
ZINC ZINC000018203737

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