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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL744
CHEMBL744
Compound Name RILUZOLE
ChEMBL Synonyms RILUZOLE | RILUTEK | RP 54274 | TEGLUTIK
Max Phase 4 (Approved)
Trade Names RILUZOLE | RILUTEK | TEGLUTIK
Molecular Formula C8H5F3N2OS

Additional synonyms for CHEMBL744 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Standard InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5 ...
Download InChI
Standard InChI Key FTALBRSUTCGOEG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL744

Molecule Features

CHEMBL744 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:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Huntington DiseaseD006816Orphanet:399Huntington disease3ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials
Spinal Cord InjuriesD013119EFO:1001919Spinal cord injury2ClinicalTrials
Stress Disorders, Post-TraumaticD013313EFO:0001358post-traumatic stress disorder1ClinicalTrials
AtaxiaD0012592ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder2ClinicalTrials
Child Development Disorders, PervasiveD002659EFO:0003756autism spectrum disorder2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Supranuclear Palsy, ProgressiveD013494Orphanet:683Progressive supranuclear palsy3ClinicalTrials
MelanomaD008545EFO:0000389cutaneous melanoma2ClinicalTrials
Spinocerebellar AtaxiasD020754Orphanet:98756Spinocerebellar ataxia type 23ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis3ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma1ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression2ClinicalTrials
Multiple System AtrophyD019578EFO:1001050multiple system atrophy3ClinicalTrials
Muscular Atrophy, SpinalD0091342ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis2ClinicalTrials
Multiple Sclerosis, Chronic ProgressiveD020528EFO:0003840chronic progressive multiple sclerosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov RILUZOLE
The Cochrane Collaboration RILUZOLE

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 CHEMBL744. 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
CHEMBL5080 Endothelial lipase Homo sapiens 0.998
CHEMBL5247 Serine/threonine-protein kinase ILK-1 Homo sapiens 0.966
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.964
CHEMBL5451 Sodium channel protein type X alpha subunit Homo sapiens 0.253

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5080 Endothelial lipase Homo sapiens 0.995
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.944
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.864
CHEMBL2127 Hepatic lipase Homo sapiens 0.851
CHEMBL5247 Serine/threonine-protein kinase ILK-1 Homo sapiens 0.833
CHEMBL2828 Casein kinase I delta Homo sapiens 0.467
CHEMBL5451 Sodium channel protein type X alpha subunit Homo sapiens 0.385
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.362
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.347
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.252
CHEMBL5150 Luciferin 4-monooxygenase Photuris pennsylvanica 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
234.2 234.0075 2.78 1 48.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.96 2.92 2.92 2 15 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL744. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07X - OTHER NERVOUS SYSTEM DRUGS
N07XX - Other nervous system drugs
N07XX02 - riluzole

ChemSpider ChemSpider:FTALBRSUTCGOEG-UHFFFAOYSA-N
DailyMed riluzole
PubChem SID: 104171227 SID: 11111723 SID: 11113346 SID: 124881305 SID: 144203803 SID: 170464928 SID: 26751529 SID: 50104104 SID: 85231207 SID: 855844 SID: 90341557
Wikipedia Riluzole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL744



ACToR 1744-22-5
BindingDB 30705
Brenda 88569
ChEBI 8863
ChemicalBook CB3353226
DrugBank DB00740
DrugCentral 2382
eMolecules 594035
EPA CompTox Dashboard DTXSID3045192
FDA SRS 7LJ087RS6F
Guide to Pharmacology 2326
Human Metabolome Database HMDB0014878
IBM Patent System 2166FFEE815090A02C83F8EE68847876
KEGG Ligand C07937
LINCS LSM-2471
Mcule MCULE-9362288181
MolPort MolPort-000-151-262
Nikkaji J22.921K
PDBe 657
PharmGKB PA451251
PubChem 5070
PubChem: Drugs of the Future 12013649
PubChem: Thomson Pharma 14773880
Selleck Riluzole(Rilutek)
SureChEMBL SCHEMBL78905
ZINC ZINC000000006481

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