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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL431770
CHEMBL431770
Compound Name ISTRADEFYLLINE
ChEMBL Synonyms KW-6002 | ISTRADEFYLLINE
Max Phase 3
Trade Names
Molecular Formula C20H24N4O4

Additional synonyms for CHEMBL431770 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2C1=O
Standard InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3 ...
Download InChI
Standard InChI Key IQVRBWUUXZMOPW-PKNBQFBNSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL431770

Molecule Features

CHEMBL431770 compound icon
Drug Type:Natural Product-derived 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine A2a receptor antagonist Adenosine A2a receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LIVER DISEASESD008107EFO:0001421LIVER DISEASE1ClinicalTrials
SUBSTANCE-RELATED DISORDERSD019966EFO:0003890DRUG DEPENDENCE1ClinicalTrials
PARKINSON DISEASED010300EFO:0002508PARKINSON'S DISEASE3ClinicalTrials

Clinical Data

ClinicalTrials.gov ISTRADEFYLLINE
The Cochrane Collaboration ISTRADEFYLLINE

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 CHEMBL431770. 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
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.966
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.834
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.785
CHEMBL5514 Huntingtin Homo sapiens 0.782
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.771
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.627
CHEMBL2392 DNA polymerase beta Homo sapiens 0.478
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.353
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.343
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.343
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.281
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.269



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.966
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.966
CHEMBL2366 Trypsin Sus scrofa 0.906
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.879
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.877
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.826
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.789
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.788
CHEMBL2392 DNA polymerase beta Homo sapiens 0.780
CHEMBL255 Adenosine A2b receptor Homo sapiens 0.700
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.603
CHEMBL5514 Huntingtin Homo sapiens 0.587
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.391
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.346
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.305
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.273
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.268

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
384.4 384.1798 2.96 6 76.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .47 2.63 2.63 2 28 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL431770. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQVRBWUUXZMOPW-PKNBQFBNSA-N
PubChem SID: 170466116
Wikipedia Istradefylline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL431770



ACToR 155270-99-8
BindingDB 50176050
Brenda 39744
ChEBI 134726
DrugBank DB11757
DrugCentral 4882
eMolecules 27528254
EPA CompTox Dashboard DTXSID7057652
FDA SRS 2GZ0LIK7T4
Guide to Pharmacology 5608
MolPort MolPort-020-007-387 MolPort-035-395-095
Nikkaji J2.888.328E J1.018.438J
PubChem 5311037
PubChem: Drugs of the Future 12014869
PubChem: Thomson Pharma 14878146
Selleck istradefylline-kw-6002
SureChEMBL SCHEMBL633262
ZINC ZINC000003803921

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