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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1370561
CHEMBL1370561
Compound Name AMINOPHYLLINE
ChEMBL Synonyms AMINOPHYLLINE IN SODIUM CHLORIDE | THEOPHYLLINE ETHYLENEDIAMINE | TRUPHYLLINE | Ammophyllin | AMINOPHYLLINE | AMNIVENT-350 SR | Peterphyllin | AMINOPHYLLIN | AMNIVENT-225 SR | AMINOPHYLLINE DYE FREE | PHYLLOCONTIN | SOMOPHYLLIN-DF | THEOPHYLLAMINE | SOMOPHYLLIN
Max Phase 4 (Approved)
Trade Names AMINOPHYLLIN | AMINOPHYLLINE | AMINOPHYLLINE DYE FREE | AMINOPHYLLINE IN SODIUM CHLORIDE | AMNIVENT-225 SR | AMNIVENT-350 SR | Ammophyllin | PHYLLOCONTIN | Peterphyllin | SOMOPHYLLIN | SOMOPHYLLIN-DF | TRUPHYLLINE
Molecular Formula C16H24N10O4

Additional synonyms for CHEMBL1370561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN
Standard InChI InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10 ...
Download InChI
Standard InChI Key FQPFAHBPWDRTLU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1370561

Molecule Features

CHEMBL1370561 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine receptor antagonist Adenosine receptor PubMed PubMed PubMed PubMed
Phosphodiesterase 3 inhibitor Phosphodiesterase 3 DailyMed
Phosphodiesterase 4 inhibitor Phosphodiesterase 4 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Death, Sudden, CardiacD016757EFO:0004278sudden cardiac arrest2ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension1ClinicalTrials
ClinicalTrials
Premature BirthD047928EFO:0003917premature birth1ClinicalTrials
ClinicalTrials
Acute Kidney InjuryD058186HP:0001919Acute kidney injury0ClinicalTrials
Altitude SicknessD000532EFO:1000782altitude sickness1ClinicalTrials
ClinicalTrials
Urinary Bladder NeoplasmsD001749EFO:0000292bladder carcinoma0ClinicalTrials
AsthmaD001249EFO:0000270asthma4ClinicalTrials
DailyMed
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ClinicalTrials
DailyMed
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HeadacheD006261HP:0002315Headache3ClinicalTrials
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
ATC
ATC
ATC
ATC
ATC
ATC

Clinical Data

ClinicalTrials.gov AMINOPHYLLINE
The Cochrane Collaboration AMINOPHYLLINE

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 CHEMBL1370561. 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
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.999
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.993
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.960
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.925
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.904
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.851
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.834
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.723
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.559
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.541
CHEMBL4600 Serine/threonine-protein kinase PAK 1 Homo sapiens 0.380
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.307
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.276
CHEMBL5251 Tyrosine-protein kinase BTK Homo sapiens 0.228
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL2592 Adenosine A2b receptor Rattus norvegicus 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.993
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.986
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.968
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.895
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.851
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.819
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.722
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.522
CHEMBL5896 Lysine-specific demethylase 4A Homo sapiens 0.279
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.238
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.2 180.0647 -1.04 0 72.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.6 1.84 -.02 -.05 2 13 0.56

Structural Alerts

There are no structural alerts for CHEMBL1370561

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA05 - aminophylline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA55 - aminophylline, combinations

ChemSpider ChemSpider:FQPFAHBPWDRTLU-UHFFFAOYSA-N
DailyMed aminophylline
PubChem SID: 11111990 SID: 11111991 SID: 50105733 SID: 85231291

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1370561



ACToR 12767-26-9 95646-60-9
ChEBI 2659
ChemicalBook CB8145350
DrugBank DB01223
eMolecules 712776 6718836
FDA SRS 27Y3KJK423
MolPort MolPort-004-959-540 MolPort-006-069-308
PharmGKB PA164781029
PubChem 9433
PubChem: Thomson Pharma 14758210
Selleck Aminophylline(Truphylline)
SureChEMBL SCHEMBL5037

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