Molecule Details
| InChIKey | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
|---|---|
| Compound Name | Theophylline |
| Canonical SMILES | Cn1c(=O)c2nc[nH]c2n(C)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.76 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00277 |
|---|---|
| Drug Name | Theophylline |
| CAS Number | 58-55-9 |
| Groups | approved investigational |
| ATC Codes | R03DA54 R03DA74 R03DA20 R03DA04 R03DB04 |
| Description | A methylxanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Mechanistically, theophylline acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Theophylline is... |
Categories: Agents that reduce seizure threshold Alkaloids Anti-Asthmatic Agents Autonomic Agents Bronchodilator Agents Cardiovascular Agents Cytochrome P-450 CYP1A1 Substrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP1A2 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2D6 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2E1 Substrates Cytochrome P-450 CYP2E1 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Drugs for Obstructive Airway Diseases Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Narrow Therapeutic Index Drugs Neurotransmitter Agents Peripheral Nervous System Agents Phosphodiesterase 5 Inhibitors Phosphodiesterase Inhibitors Purinergic Agents Purinergic Antagonists Purinergic P1 Receptor Antagonists Purines Purinones Respiratory Smooth Muscle Relaxants Respiratory System Agents Vasodilating Agents Xanthine derivatives Xanthines and Adrenergics
Cross-references: BindingDB: 82053 ChEBI: 28177 CHEMBL190 ChemSpider: 2068 Drugs Product Database (DPD): 231 Guide to Pharmacology: 413 IUPHAR: 413 C07130 D00371 PDB: TEP PharmGKB: PA451647 PubChem:2153 PubChem:46505949 RxCUI: 10438 Therapeutic Targets Database: DAP000002 Wikipedia: Theophylline ZINC: ZINC000018043251
Target Activities (3)
DrugBank Target Actions (22)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00813 | ADA | Adenosine deaminase | inducer | enzymes |
| P00813 | ADA | Adenosine deaminase | inhibitor | enzymes |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | inhibitor | enzymes |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | substrate | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P05181 | CYP2E1 | Cytochrome P450 2E1 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| Q16678 | CYP1B1 | Cytochrome P450 1B1 | substrate | enzymes |
| Q92769 | HDAC2 | Histone deacetylase 2 | activator | targets |
| P29274 | ADORA2A | Adenosine receptor A2a | antagonist | targets |
| P29275 | ADORA2B | Adenosine receptor A2b | antagonist | targets |
| P30542 | ADORA1 | Adenosine receptor A1 | antagonist | targets |
| Q99829 | Q99829 | Copine-1 | binder | targets |
| O76074 | PDE5A | cGMP-specific 3',5'-cyclic phosphodiesterase | inhibitor | targets |
| P09874 | PARP1 | Poly [ADP-ribose] polymerase 1 | inhibitor | targets |
| P21589 | NT5E | 5'-nucleotidase | inhibitor | targets |
| P27815 | PDE4A | 3',5'-cyclic-AMP phosphodiesterase 4A | inhibitor | targets |
| Q07343 | PDE4B | 3',5'-cyclic-AMP phosphodiesterase 4B | inhibitor | targets |
| Q14432 | PDE3A | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | inhibitor | targets |
| Q7Z5B4 | Q7Z5B4 | Protein RIC-3 | modulator | targets |
| Q9Y694 | Q9Y694 | Solute carrier family 22 member 7 | inhibitor | transporters |