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name Structure Reference Source Properties Activities Metabolism

8-Phenyltheophylline

AlkaPlorer ID: AK489356

Synonym: None

IUPAC Name: 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione

Structure

SMILES: CN1C(=O)C2=C(N=C(C3=CC=CC=C3)N2)N(C)C1=O

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InChI: InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)

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InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 256.26500000000004

TPSA？: 72.68

MolLogP？: 0.6272999999999997

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Adenosine A1 receptor IC50 3.0 nM 10.1021/jm00146a016
Bos taurus Adenosine A1 receptor IC50 3019951720.4 nM 10.1021/jm00146a016
Bos taurus Adenosine A1 receptor Ki 3.1 nM 10.1021/jm00107a046
Bos taurus Adenosine A1 receptor Ki 200.0 nM 10.1021/jm00345a001
Bos taurus Bos taurus Potency 2.52 None 10.1021/jm00146a016
Cavia porcellus Adenosine A1 receptor Ki 1600.0 nM 10.1021/jm00094a022
Cavia porcellus Adenosine A2a receptor Ki 400.0 nM 10.1021/jm00345a001
Cavia porcellus Adenosine A2a receptor Ki 550.0 nM 10.1021/jm00382a018
Cavia porcellus Cavia porcellus IC50 1650.0 nM 10.1021/jm00376a027
Equus caballus Ferritin light chain Potency 44668.4 nM None
Homo sapiens Adenosine A1 receptor Affinity constant 0.2 uM 10.1021/jm00345a001
Homo sapiens Adenosine A1 receptor IC50 500.0 nM 10.1021/acs.jmedchem.1c00261
Homo sapiens Adenosine A1 receptor IC50 1340.0 nM 10.1021/jm990499b
Homo sapiens Adenosine A2a receptor IC50 454.0 nM 10.1021/jm990499b
Homo sapiens Adenosine A2b receptor IC50 210.0 nM 10.1021/jm990499b
Homo sapiens Adenosine A2b receptor IC50 415.0 nM 10.1021/jm990499b
Homo sapiens Adenosine A2b receptor Ki 415.0 nM 10.1021/jm0104318
Homo sapiens Adenosine A2b receptor Ki 415.0 nM 10.1021/jm0310030
Homo sapiens Adenosine A2 receptor Affinity constant 0.2 uM 10.1021/jm00345a001
Homo sapiens Adenosine A2 receptor Kb 1900.0 nM 10.1021/jm00384a037
Homo sapiens Adenosine A2 receptor Ki 1900.0 nM 10.1021/jm00126a014
Homo sapiens Adenosine A3 receptor IC50 1250.0 nM 10.1021/jm990499b
Homo sapiens Adenosine A3 receptor Ki nan nM 10.1021/jm0310030
Homo sapiens Adenosine receptor Affinity constant nan None 10.1021/jm00345a001
Homo sapiens Bloom syndrome protein Potency 281.8 nM None
Homo sapiens Cytochrome P450 1A2 AC50 1995.26 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 3162.3 nM None
Homo sapiens HEK293 Potency 183.5 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 15848.9 nM None
Homo sapiens Neuropeptide S receptor Potency 251.2 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 14581.0 nM None
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 10.9 % 10.1021/jm00381a019
Plasmodium falciparum Plasmodium falciparum Potency 3696.4 nM None
Rattus norvegicus Adenosine A1 receptor IC50 3.0 nM 10.1021/jm00384a016
Rattus norvegicus Adenosine A1 receptor IC50 8.8 nM 10.1021/jm00399a010
Rattus norvegicus Adenosine A1 receptor IC50 18.0 nM 10.1021/jm00399a010
Rattus norvegicus Adenosine A1 receptor IC50 800.0 nM 10.1021/jm00376a027
Rattus norvegicus Adenosine A1 receptor IC50 251188643150.96 nM 10.1021/jm00146a016
Rattus norvegicus Adenosine A1 receptor Ki 13.0 nM 10.1021/jm00174a004
Rattus norvegicus Adenosine A1 receptor Ki 37.0 nM 10.1021/jm00107a046
Rattus norvegicus Adenosine A1 receptor Ki 60.0 nM 10.1016/S0960-894X(00)80213-9
Rattus norvegicus Adenosine A1 receptor Ki 60.0 nM 10.1021/jm00108a029
Rattus norvegicus Adenosine A1 receptor Ki 70.0 nM 10.1021/jm00384a037
Rattus norvegicus Adenosine A1 receptor Ki 76.0 nM 10.1021/jm00070a007
Rattus norvegicus Adenosine A1 receptor Ki 86.0 nM 10.1021/jm00081a001
Rattus norvegicus Adenosine A1 receptor Ki 86.0 nM 10.1021/jm00094a022
Rattus norvegicus Adenosine A1 receptor Ki 86.0 nM 10.1021/jm00128a031
Rattus norvegicus Adenosine A1 receptor Ki 86.0 nM 10.1021/jm00130a004
Rattus norvegicus Adenosine A1 receptor Ki 89.0 nM 10.1021/jm00036a019
Rattus norvegicus Adenosine A1 receptor Ki 89.0 nM 10.1021/jm011093d
Rattus norvegicus Adenosine A1 receptor Ki 89.0 nM 10.1021/jm0310030
Rattus norvegicus Adenosine A1 receptor Ki 350.0 nM 10.1021/jm00126a014
Rattus norvegicus Adenosine A1 receptor Ki 400.0 nM 10.1021/jm00382a018
Rattus norvegicus Adenosine A1 receptor Ki 760.0 nM 10.1021/jm00126a014
Rattus norvegicus Adenosine A1 receptor PCY 4.5 None 10.1021/jm00384a016
Rattus norvegicus Adenosine A2a receptor Ki 830.0 nM 10.1021/jm011093d
Rattus norvegicus Adenosine A2a receptor Ki 850.0 nM 10.1021/jm0310030
Rattus norvegicus Adenosine A2a receptor Ki 970.0 nM 10.1021/jm00070a007
Rattus norvegicus Adenosine A2b receptor IC50 1100.0 nM 10.1021/jm990499b
Rattus norvegicus Adenosine A2 receptor Ki 20.9 nM 10.1021/jm00174a004
Rattus norvegicus Adenosine A2 receptor Ki 644.0 nM 10.1016/S0960-894X(00)80213-9
Rattus norvegicus Adenosine A2 receptor Ki 644.0 nM 10.1021/jm00108a029
Rattus norvegicus Adenosine A2 receptor Ki 830.0 nM 10.1021/jm00036a019
Rattus norvegicus Adenosine A2 receptor Ki 848.0 nM 10.1021/jm00094a022
Rattus norvegicus Adenosine A2 receptor Ki 848.0 nM 10.1021/jm00128a031
Rattus norvegicus Adenosine A2 receptor Ki 850.0 nM 10.1021/jm00107a046
Rattus norvegicus Adenosine A2 receptor Ki 850.0 nM 10.1021/jm00130a004
Rattus norvegicus Adenosine A2 receptor Ki 1600.0 nM 10.1021/jm00126a014
Rattus norvegicus Adenosine A2 receptor Ki 2300.0 nM 10.1021/jm00094a022
Rattus norvegicus Adenosine A2 receptor Ratio 11.0 None 10.1021/jm00108a029
Rattus norvegicus Adenosine A2 receptor Ratio 850.0 nM 10.1021/jm00081a001
Rattus norvegicus Adenosine receptor Ki 500.0 nM 10.1021/jm00345a001
Rattus norvegicus Adenosine receptors; A1 & A2 A1 selectivity 9.0 None 10.1021/jm00036a019
Rattus norvegicus Adenosine receptors; A1 & A2 Ki ratio 1.4 None 10.1021/jm00094a022
Rattus norvegicus Adenosine receptors; A1 & A2 Ratio 9.85 None 10.1021/jm00128a031
Rattus norvegicus Adenosine receptors; A1 & A2 Ratio 9.9 None 10.1021/jm00081a001
Rattus norvegicus Adenosine receptors; A1 & A2 Ratio 23.0 None 10.1021/jm00107a046
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 70.8 nM None
Rattus norvegicus Rattus norvegicus Cr 1.74 mg dl-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Cr 3.14 mg dl-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Inhibition 17.0 % 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Inhibition 19.0 % 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Inhibition 56.0 % 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Na 0.175 m equiv 6hr-1 100g-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Na 0.201 m equiv 6hr-1 100g-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Na 0.25 m equiv 6hr-1 100g-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Na+/K+ 0.87 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Na+/K+ 1.39 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Na+/K+ 1.54 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus T/C 0.63 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus T/C 0.87 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus T/C 1.38 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus T/C 1.39 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus T/C 1.54 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus T/C 1.79 None 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus UN 62.4 mg dl-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus UN 148.3 mg dl-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Urine volume 0.88 ml 6hr-1 100g-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Urine volume 1.1 ml 6hr-1 100g-1 10.1021/jm00094a022
Rattus norvegicus Rattus norvegicus Urine volume 1.43 ml 6hr-1 100g-1 10.1021/jm00094a022
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 2511.9 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 2993.5 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 3162.3 nM None
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 1835.6 nM None
None ADMET Solubility 10000.0 nM 10.1021/jm011093d
None NON-PROTEIN TARGET Potency 1412.5 nM None
None No relevant target LogP 2.05 None 10.1016/j.bmcl.2005.04.064
None No relevant target Solubility 10000.0 nM 10.1021/acs.jmedchem.1c00261
None Unchecked IC50 37.0 nM 10.1021/jm00174a004
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Potency 410.9 nM None
None Unchecked Potency 3548.1 nM None
None Unchecked Ratio 1.4 None 10.1021/jm00382a018
None Unchecked Ratio 9.8 None 10.1021/jm00130a004

Metabolism Information