Repositioning Candidate Details
| Candidate ID: | R0100 |
| Source ID: | DB00277 |
| Source Type: | approved |
| Compound Type: | small molecule |
| Compound Name: | Theophylline |
| Synonyms: | 1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethylxanthine; Theophyllin; Theophylline anhydrous; Theophylline, anhydrous |
| Molecular Formula: | C7H8N4O2 |
| SMILES: | CN1C2=C(NC=N2)C(=O)N(C)C1=O |
| Structure: |
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| DrugBank 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 marketed under several brand names such as Uniphyl and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD. |
| CAS Number: | 58-55-9 |
| Molecular Weight: | 180.164 |
| DrugBank Indication: | For the treatment of the symptoms and reversible airflow obstruction associated with chronic asthma and other chronic lung diseases, such as emphysema and chronic bronchitis. |
| DrugBank Pharmacology: | Theophylline, an xanthine derivative chemically similar to caffeine and theobromine, is used to treat asthma and bronchospasm. Theophylline has two distinct actions in the airways of patients with reversible (asthmatic) obstruction; smooth muscle relaxation (i.e., bronchodilation) and suppression of the response of the airways to stimuli (i.e., non-bronchodilator prophylactic effects). |
| DrugBank MoA: | Theophylline relaxes the smooth muscle of the bronchial airways and pulmonary blood vessels and reduces airway responsiveness to histamine, methacholine, adenosine, and allergen. Theophylline competitively inhibits type III and type IV phosphodiesterase (PDE), the enzyme responsible for breaking down cyclic AMP in smooth muscle cells, possibly resulting in bronchodilation. Theophylline also binds to the adenosine A2B receptor and blocks adenosine mediated bronchoconstriction. In inflammatory states, theophylline activates histone deacetylase to prevent transcription of inflammatory genes that require the acetylation of histones for transcription to begin. |
| Targets: | Adenosine receptor A1 antagonist; Adenosine receptor A2a antagonist; Adenosine receptor A2b antagonist; cAMP-specific 3',5'-cyclic phosphodiesterase 4B inhibitor; cGMP-specific 3',5'-cyclic phosphodiesterase inhibitor; cAMP-specific 3',5'-cyclic phosphodiesterase 4A inhibitor; cGMP-inhibited 3',5'-cyclic phosphodiesterase A inhibitor; Histone deacetylase 2 activator; Copine-1; Minor histocompatibility antigen H13; Nodal modulator 1; Poly [ADP-ribose] polymerase 1; Protein RIC-3; Tubulin monoglycylase TTLL3 |
| Inclusion Criteria: | Therapeutic strategy associated |
| Strategy ID | Strategy | Synonyms | Related Targets | Related Drugs | |
|---|---|---|---|---|---|
| S05 | Anti-inflammatory | inflammatory | Bile acid; TNF-a inhibitor; Dual PPAR-α and -δ agonists; Toll-Like Receptor; (TLR)-4 antagonist; Caspase inhibitor; ASK-1 inhibitor | Ursodeoxycholic Acid; Pentoxifylline; Elafibranor; JKB-121; Emricasan; Selonsertib; | Details |
| Target ID | Target Name | GENE | Action | Class | UniProtKB ID | Entry Name |
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| Diseases ID | DO ID | Disease Name | Definition | Class |
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