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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1598450
CHEMBL1598450
Compound Name AROFYLLINE
ChEMBL Synonyms LAS 31025 | AROFYLLINE
Max Phase 0
Trade Names
Molecular Formula C14H13ClN4O2

Additional synonyms for CHEMBL1598450 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(c2ccc(Cl)cc2)c3[nH]cnc3C1=O
Standard InChI InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14 ...
Download InChI
Standard InChI Key GVTLDPJNRVMCAL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1598450

Molecule Features

CHEMBL1598450 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 AROFYLLINE
The Cochrane Collaboration AROFYLLINE

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 CHEMBL1598450. 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
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.992
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.986
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.870
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.510



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.998
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.983
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.980
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.458

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
304.7 304.0727 2.53 3 69.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.76 1.27 2.09 2.09 2 21 0.95

Structural Alerts

There are no structural alerts for CHEMBL1598450

Compound Cross References

ChemSpider ChemSpider:GVTLDPJNRVMCAL-UHFFFAOYSA-N
PubChem SID: 26730391

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1598450



ACToR 136145-07-8
Brenda 37826
eMolecules 5822234
EPA CompTox Dashboard DTXSID30159696
FDA SRS 87L38AY71R
IBM Patent System 2393B9767E847D44D1E932DD553FAB26
Mcule MCULE-9859459581
MolPort MolPort-002-908-644
Nikkaji J1.102.508K
PubChem 166553
PubChem: Thomson Pharma 14776327 14874003
SureChEMBL SCHEMBL119420
ZINC ZINC000013658656

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