ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL405845
CHEMBL405845
Compound Name FURAFYLLINE
ChEMBL Synonyms FURAFYLLINE
Max Phase 0
Trade Names
Molecular Formula C12H12N4O3

Additional synonyms for CHEMBL405845 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(Cc2occc2)c3nc(C)[nH]c3C1=O
Standard InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(1 ...
Download InChI
Standard InChI Key KGQZGCIVHYLPBH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL405845

Molecule Features

CHEMBL405845 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

Clinical Data

ClinicalTrials.gov FURAFYLLINE
The Cochrane Collaboration FURAFYLLINE

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 CHEMBL405845. 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
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.999
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.998
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.995
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.991
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.981
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.929
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.928
CHEMBL5514 Huntingtin Homo sapiens 0.921
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.919
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.918
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.761
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.716
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.658
CHEMBL2392 DNA polymerase beta Homo sapiens 0.582
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.562
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.531



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.999
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.999
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.999
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.997
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.996
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.996
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.993
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.992
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.987
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.987
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.960
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.959
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.908
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 0.904
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.883
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.756

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
260.3 260.0909 0.37 2 85.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.07 2.4 1.1 1.09 3 19 0.72

Structural Alerts

There are no structural alerts for CHEMBL405845

Compound Cross References

ChemSpider ChemSpider:KGQZGCIVHYLPBH-UHFFFAOYSA-N
PubChem SID: 104171152 SID: 11111166 SID: 144203694 SID: 170466557 SID: 26753581 SID: 50106325 SID: 85231041 SID: 90341140

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL405845



ACToR 80288-49-9
BindingDB 50236897
Brenda 77087
ChemicalBook CB2360403
eMolecules 31254285 538266
EPA CompTox Dashboard DTXSID2045153
FDA SRS C2087G0XX3
MolPort MolPort-003-941-353 MolPort-046-417-880
Nikkaji J23.259I
PubChem 3433
PubChem: Thomson Pharma 15367727
SureChEMBL SCHEMBL191214
ZINC ZINC000009227032

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