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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70246
CHEMBL70246
Compound Name ACEFYLLINE
ChEMBL Synonyms ACEPIFYLLINE | PIPERAZINE THEOPHYLLINE ETHANOATE | ACEFYLLINE PIPERAZINE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C9H10N4O4

Additional synonyms for CHEMBL70246 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2ncn(CC(=O)O)c2C1=O
Standard InChI InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5 ...
Download InChI
Standard InChI Key HCYFGRCYSCXKNQ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL70246

Molecule Features

CHEMBL70246 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LUNG DISEASES, OBSTRUCTIVED008173HP:0006536OBSTRUCTIVE LUNG DISEASE4ATC

Clinical Data

ClinicalTrials.gov ACEFYLLINE
The Cochrane Collaboration ACEFYLLINE

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 CHEMBL70246. 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
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.999
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.945
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.866
CHEMBL5514 Huntingtin Homo sapiens 0.714
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.552
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.442
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.429
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.424
CHEMBL255 Adenosine A2b receptor Homo sapiens 0.419
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.361
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.305



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.995
CHEMBL255 Adenosine A2b receptor Homo sapiens 0.990
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.968
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.952
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.922
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.669
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.276

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
238.2 238.0702 -0.62 2 95.74 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.72 - -.78 -4.15 1 17 0.74

Structural Alerts

There are no structural alerts for CHEMBL70246

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA09 - acefylline piperazine

ChemSpider ChemSpider:HCYFGRCYSCXKNQ-UHFFFAOYSA-N
PubChem SID: 170466658
Wikipedia Acefylline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70246



ACToR 652-37-9
BindingDB 50113248
ChEBI 94615
DrugCentral 49
eMolecules 532237
EPA CompTox Dashboard DTXSID6057796
FDA SRS M494UE2YEP
IBM Patent System 56916861C0D6FFE0ADD0D0FADEC188AB
LINCS LSM-5551
Mcule MCULE-8468061461
MolPort MolPort-000-263-288
Nikkaji J7.075K
PubChem 69550
PubChem: Thomson Pharma 15019589
SureChEMBL SCHEMBL308514
ZINC ZINC000000057633

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