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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

Molecule Features

CHEMBL1598450 compound icon
Drug Type:Natural Product 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL1598450

Alternate Forms of Compound in ChEMBL


CHEMBL1598450

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
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.989
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.989
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.857
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.684



10uM


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 0.998
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.997
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.992
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.985
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.489

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

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
eMolecules 5822234
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 ZINC13658656

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