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Drug-Target Interaction

Drug

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PubChem ID:1922
Structure:
Synonyms:
1,3-dimethyl-8-phenyl-1,3,7-trihydropurine-2,6-dione
1,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
1,3-Dimethyl-8-phenylxanthine
1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl-
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl-
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- (9CI)
8-Phenyl-1,3-dimethylxanthine
8-Phenyltheophylline
8-PT
961-45-5
AC1L1CIX
AKOS002153928
Bio-0778
C028322
CCG-204999
CHEBI:200299
CHEMBL62350
EU-0100917
HMS3262H16
Lopac-P-2278
Lopac0_000917
LS-127071
MLS000069624
MolPort-002-605-303
NCGC00015807-01
NCGC00015807-02
NCGC00015807-03
NCGC00015807-04
NCGC00094228-01
NCGC00094228-02
NSC 14127
NSC14127
Oprea1_390706
P 2278
P2278_SIGMA
PDSP1_000322
PDSP1_000327
PDSP2_000320
PDSP2_000325
SMR000058251
ST057362
Theophylline, 8-phenyl-
ZINC06530699

Target

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Uniprot ID:CP1A2_HUMAN
Synonyms:
CYPIA2
Cytochrome P450 1A2
P(3)450
P450 4
P450-P3
EC-Numbers:1.14.14.1
Organism:Homo sapiens
Human
PDB IDs:2HI4
Structure:
2HI4

Binding Affinities:

Ki: Kd:Ic 50:Ec50/Ic50:
----

References:

11465391
Inhibition of human CYP1A2 activity in vitro by methylxanthines: potent competitive inhibition by 8-phenyltheophylline.. S Murray; A O Odupitan; B P Murray; A R Boobis; R J Edwards (2001) Xenobiotica; the fate of foreign compounds in biological systems display abstract
1. Humans are exposed in vivo to methylxanthines by dietary ingestion, as well as from their use as therapeutic agents. The inhibitory effect of a series of these compounds on high-affinity phenacetin O-deethylase activity in the human liver microsomal fraction, a measure of CYP1A2 activity, has been evaluated. 2. Paracetamol, the product of phenacetin O-deethylase activity, was analysed by gas chromatography/negative-ion mass spectrometry using a novel bistrifluoromethylbenzoyl/ trimethylsilyl derivative, and incubation conditions for assessing high-affinity phenacetin O-deethylase activity were examined and optimized. 3. 1-Methylxanthine, caffeine, theophylline, 8-methylxanthine, pentoxyfylline and 3isobutyl-1-methylxanthine caused moderate inhibition with IC50 = 260, 140, 120, 100, 62 and 36 microM respectively. 4. 8-Phenyltheophylline was a potent competitive inhibitor of high-affinity phenacetin O-deethylase activity with an IC50 = 0.7 microM and Ki = 0.11 microM. 5. The specificity of inhibition by 8-phenyltheophylline was assessed by measuring its effect on debrisoquine 4-hydroxylase (CYP2D6), terfenadine hydroxylase (CYP3A4), chlorzoxazone 6-hydroxylase (CYP2E1) and tolbutamide 4-hydroxylase (CYP2C9) activities in human liver microsomal fraction. No inhibition of any of these activities was observed. 6. The potency and specificity of 8-phenyltheophylline as an inhibitor of human hepatic CYP1A2 indicate that the compound may be useful as a chemical inhibitor of this enzyme for further in vitro studies.