TEP

THEOPHYLLINE

Created:	1999-07-08
Last modified:	2011-06-04

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15 entries where TEP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	10

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Chemical Component Summary
Name	THEOPHYLLINE
Systematic Name (OpenEye OEToolkits)	1,3-dimethyl-7H-purine-2,6-dione
Formula	C₇ H₈ N₄ O₂
Molecular Weight	180.164
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(c1ncnc1C(=O)N2C)C
SMILES	CACTVS	3.341	CN1C(=O)N(C)c2nc[nH]c2C1=O
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c([nH]cn2)C(=O)N(C1=O)C
Canonical SMILES	CACTVS	3.341	CN1C(=O)N(C)c2nc[nH]c2C1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN1c2c([nH]cn2)C(=O)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey	InChI	1.03	ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB00277 ?
Name	Theophylline
Groups	approved
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.
Synonyms	Theophylline anhydrous 1,3-dimethylxanthine Theophylline sodium glycinate Theophylline, anhydrous 1,3-dimethyl-7H-purine-2,6-dione Theophylline Theophyllin Teofilina
Brand Names	Theo-dur 100 mg Theophylline in Dextrose Pulmophylline Elx Senophylline Theo-SR 300 Srt 300mg Theophylline Elx Theolair SR Tab 250mg Theophylline Extended Release Theochron Srt 200mg Theolair SR Tab 300mg Theophylline (Anhydrous) Quibron T SR Tab 300mg Theophylline 80mg/15ml Theophylline Rougier Elixir Elixophyllin Teva-theophylline SR Tedral Tab Theophylline 0.8mg and 5% Dextrose Inj Theo-dur 450 mg Theo-24 Theolair Tab 250mg Theophylline PMS-theophylline Elixir Ratio-theo-bronc Theo ER Theophylline(Anhydrous) Idm Tab Theophylline 0.8mg/ml In 5% Dextrose Inj Theochron Srt 100mg Theolair Aa-theo LA Slo-bid 50 Theophylline 4mg and 5% Dextrose Inj Theo-dur 300 mg Quibron-T Theolair Tab 125mg Quibron T/SR Slo-bid 100 Elixir De Theophylline Theochron Srt 300mg Theophylline Elixir Uniphyl Theophylline Anhydrous Theolair SR Tab 500mg I D M Expectorant Tab Theo-dur 200 mg Apo-theo ER Slo-bid 300 Theolair SR Tab 200mg Theophylline 1.6mg and 5% Dextrose Inj Slo-bid 200
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.
Categories	Agents that reduce seizure threshold Alkaloids Anti-Asthmatic Agents Autonomic Agents Bronchodilator Agents Cardiovascular Agents 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
ATC-Code	R03DA54 R03DA74 R03DA20 R03DA04 R03DB04
CAS number	58-55-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Adenosine receptor A1	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVS...	unknown	antagonist
5'-nucleotidase	MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSK...	unknown	inhibitor
Adenosine receptor A2a	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAA...	unknown	antagonist
Adenosine receptor A2b	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLA...	unknown	antagonist
3',5'-cyclic-AMP phosphodiesterase 4B	MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNL...	unknown	inhibitor
cGMP-specific 3',5'-cyclic phosphodiesterase	MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKAT...	unknown	inhibitor
3',5'-cyclic-AMP phosphodiesterase 4A	MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSD...	unknown	inhibitor
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	MAVPGDAARVRDKPVHSGVSQAPTAGRDCHHRADPASPRDSGCRGCWGDL...	unknown	inhibitor
Histone deacetylase 2	MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYR...	unknown	activator
Copine-1	MAHCVTLVQLSISCDHLIDKDIGSKSDPLCVLLQDVGGGSWAELGRTERV...	unknown
Minor histocompatibility antigen H13	MDSALSDPHNGSAEAGGPTNSTTRPPSTPEGIALAYGSLLLMALLPIFFG...	unknown
BOS complex subunit NOMO1	MLVGQGAGPLGPAVVTAAVVLLLSGVGPAHGSEDIVVGCGGFVKSDVEIN...	unknown
Poly [ADP-ribose] polymerase 1	MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPH...	unknown
Protein RIC-3	MAYSTVQRVALASGLVLALSLLLPKAFLSRGKRQEPPPTPEGKLGRFPPM...	unknown
Tubulin monoglycylase TTLL3	MNRLRNAKIYVERAVKQKKIFTIQGCYPVIRCLLRRRGWVEKKMVHRSGP...	unknown
Cytochrome P450 1A1	MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIG...	unknown	substrate,inhibitor
Cytochrome P450 1B1	MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSA...	unknown	substrate
Cytochrome P450 2D6	MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVD...	unknown	substrate
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate
Adenosine deaminase	MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVI...	unknown	inhibitor,inducer
Cytochrome P450 2E1	MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLEL...	unknown	substrate
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
Solute carrier family 22 member 7	MGFEELLEQVGGFGPFQLRNVALLALPRVLLPLHFLLPIFLAAVPAHRCA...	unknown	inhibitor
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL190
PubChem	2153
ChEMBL	CHEMBL190
ChEBI	CHEBI:28177
CCDC/CSD	THEOCP, BUKYOX, HURPOC, KIGLOC, DEDMEH, DIPJAQ, FISNIH, LUKXUL, KIGKAN, AWIJEW, BAPLOT06, CODCOO, DOPNED, KIGLUI, DUCROJ, MEPMAY, BAPLOT02, LEDVOH, BAPLOT03, DUXZAX, HOCCUZ, KIGLES, HUMNEK01, KIGLUI01, DEYREF, DOXFIH, HEBFIF, BAPLOT01, DOPMUS, KICWIE, EVEYAH, DOPNAZ, DUWXAW, HINTOQ, CIZTAH, NEHJER, GAFTUE, HEBFEB, KAMQIB, IJIBEJ, HUMNEK, KIGLIW, KIGLES01, BAPLOT05, CSATEO, BAPLOT04, IJIBEJ01, GEKMUH, HUHQIN01, BAPLOT09
COD	4510940, 7212475, 2235895, 4500220, 4500221, 4511895, 4511896, 4511897, 4511899, 4511900, 7201986, 2018307, 4513335, 4513785, 4513786, 4513787, 4513790, 4513791, 4513792, 2212751, 7215947, 7215948, 7215949, 7215951, 7215952, 7215953, 2223173, 2232996, 2020422, 4505532, 4505533, 2214180, 2021130, 7229994, 7229995, 7229997, 7229998, 7229999, 2311903, 7220330, 1505175, 1505177, 1505185