THEOPHYLLINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC R03DA04
UNII 0I55128JYK
EPA CompTox DTXSID5021336

Structure

InChI Key ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Smiles Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N4O2
Molecular Weight 180.17
AlogP -1.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Polar Surface Area 72.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 13.0

Pharmacology

Mechanism of Action Action Reference
Adenosine receptor antagonist ANTAGONIST PubMed PubMed PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1B
- - - - 46
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1C
- - - - 13
Enzyme Phosphodiesterase Phosphodiesterase 2 Phosphodiesterase 2A
- - - - 0
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A
- - - - 30
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B
- - - - 30
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - - 26-39
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B
- - - - 26-39
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4C
- - - - 26-39
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4D
- - - - 26-39
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- - - - 13
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 6.9-7
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 0.6-700 23.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -25.5-90.11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 13-30
Canis lupus familiaris
- - - - 51
Cavia porcellus
- - - - 6.9-60
Cricetulus griseus
- - - - 72.46-90.11
Homo sapiens
- - - 0.6-14 -25.5-2.5
Rattus norvegicus
- - - 150-700 0-66
Streptococcus pyogenes
- - - - 2.3
Sus scrofa
- - - - 13

Target Conservation

Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4A
Organism : Homo sapiens
P27815 ENSG00000065989
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4B
Organism : Homo sapiens
Q07343 ENSG00000184588
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4C
Organism : Homo sapiens
Q08493 ENSG00000105650
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Organism : Homo sapiens
Q08499 ENSG00000113448
Protein: Phosphodiesterase 3
Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
Organism : Homo sapiens
Q13370 ENSG00000152270
Protein: Phosphodiesterase 3
Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
Organism : Homo sapiens
Q14432 ENSG00000172572

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Hungary
Romania
Slovakia
Vietnam

Cross References

Resources Reference
ChEBI 28177
ChEMBL CHEMBL190
DrugBank DB00277
DrugCentral 2620
FDA SRS 0I55128JYK
Human Metabolome Database HMDB0001889
Guide to Pharmacology 413
KEGG C07130
PDB TEP
PharmGKB PA451647
PubChem 91268
SureChEMBL SCHEMBL4915
ZINC ZINC000018043251
CONTENTS