Natural Product: NPC252603

Natural Product ID:  NPC252603
Common Name:   Theophylline
IUPAC Name:   1,3-dimethyl-7H-purine-2,6-dione
Synonyms:   Accurbron; Aerolate; Aerolate Iii; Aerolate Jr; Aerolate Sr; Aquaphyllin; Bronkodyl; Dimethylxanthine; Duraphyl; Elixicon; Elixomin; Elixophyllin; Elixophyllin Sr; Labid; Lanophyllin; Lasma; Nuelin; Nuelin SA; Nuelin SA-250; Pro-Vent; Quibron; Quibron-T; Quibron-T/Sr; Respbid; Slo-Bid; Slo-Phyllin; Somophyllin-Crt; Somophyllin-T; Sustaire; T-Phyl; Theo-24; Theo-Dur; Theobid; Theobid Jr.; Theochron; Theocin; Theoclear L.A.-130; Theoclear L.A.-260; Theoclear-100; Theoclear-200; Theoclear-80; Theograd; Theolair; Theolair-Sr; Theolixir; Theophyl; Theophyl-225; Theophyl-Sr; Theophylline; Theophylline-Sr; Theovent; Uni-Dur; Uniphyl; Uniphyllin Continus
Molecular Formula:   C7H8N4O2
Standard InCHIKey:  ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Canonical SMILES:  Cn1c(=O)n(C)c2c(c1=O)nc[nH]2
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota blood serum PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[17717520]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[17684518]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[15537072]
NPO27288 Citrus maxima Species Rutaceae Eukaryota DOI[10.1016/S0031-9422(99)00119-3]
NPO319 Citrus limon Species Rutaceae Eukaryota DOI[10.1016/S0031-9422(99)00119-3]
NPO8258 Camellia sinensis Species Theaceae Eukaryota TCM_Taiwan*
NPO2073 Ancistrocladus korupensis Species Ancistrocladaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 18.5 mg/kg 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 19.2 mg/kg 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 41.5 mg/kg 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 22.4 mg/kg 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 > 7.9 mg/kg 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 11.7 mg/kg 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 2500000 nM 6161252
NPT1537 Protein Family Phosphodiesterase 4 Rattus norvegicus Ki = 530000 nM 6161252
NPT2 Others Unspecified Ki = 1150000 nM 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 42.4 % 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 25.1 % 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 51.9 % 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 52.5 % 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 13 % 6161252
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 0 % 6161252
NPT2 Others Unspecified Ratio = 2.6 6161252
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens ED50 = 37 umol/kg 1527785
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.9 nM 1527785
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.92 nM 1527785
NPT5438 Protein Family Heart phosphodiesterase Bos taurus IC50 = 92000 nM 1527785
NPT32 Organism Mus musculus Mus musculus Activity = 130 % 1527785
NPT32 Organism Mus musculus Mus musculus Activity = 170 % 1527785
NPT32 Organism Mus musculus Mus musculus LD50 = 1900 umol/kg 1527785
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 47.2 mg/kg 6134832
NPT938 Organism Cavia porcellus Cavia porcellus IC50 = 6520 nM 1331454
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 700 nM 2258897
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 1310 nM 2258897
NPT2 Others Unspecified IC50 = 940 nM 2258897
NPT5099 Protein Family Phosphodiesterase 1 Homo sapiens IC50 = 356000 nM 9379444
NPT5439 Protein Family Phosphodiesterase 3 Homo sapiens IC50 = 240000 nM 9379444
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens IC50 = 81000 nM 9379444
NPT938 Organism Cavia porcellus Cavia porcellus EC50 = 28000 nM 9379444
NPT938 Organism Cavia porcellus Cavia porcellus EC20 = 0.088 nM 9379444
NPT938 Organism Cavia porcellus Cavia porcellus Kd = 29512.09 nM 9379444
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 23000 nM 1501234
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 9700 nM 1501234
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8470 nM 1501234
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 16000 nM 1501234
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25300 nM 1501234
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 2 % 1501234
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 5 % 1501234
NPT5440 Individual Protein Phosphodiesterase 1B Bos taurus Inhibition = 46 % 8120866
NPT5441 Individual Protein Phosphodiesterase 1C Homo sapiens Inhibition = 13 % 8120866
NPT5442 Individual Protein Phosphodiesterase 2A Bos taurus Inhibition = 0 % 8120866
NPT5439 Protein Family Phosphodiesterase 3 Homo sapiens Inhibition = 30 % 8120866
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens Inhibition = 26 % 8120866
NPT273 Individual Protein Phosphodiesterase 5A Homo sapiens Inhibition = 13 % 8120866
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus IC50 = 19000 nM 8120866
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 9435909
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 17000 nM 9435909
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 19000 nM 9435909
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 9400 nM 9435909
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 8230124
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 22000 nM 8230124
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 41.5 mg/kg 7108903
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 22.4 mg/kg 7108903
NPT2 Others Unspecified IC50 = 309000 nM 1969485
NPT32 Organism Mus musculus Mus musculus ED50 = 140 mg/kg 1969485
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8500 nM 2795597
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25000 nM 2795597
NPT2 Others Unspecified Ratio = 3 2795597
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens EC50 = 28200 nM 1331453
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus EC15 = 0.062 nM 1331453
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens Ki = 56800 nM 1331453
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 9800 nM 1331453
NPT4262 Individual Protein Adenosine A2a receptor Cavia porcellus Ki = 16600 nM 1331453
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 23.4 mg/kg 1331453
NPT938 Organism Cavia porcellus Cavia porcellus ED15 = 20.2 mg kg-1 i.d. 1331453
NPT4262 Individual Protein Adenosine A2a receptor Cavia porcellus Ki = 13000 nM 6279840
NPT5444 Protein Family Adenosine receptor Rattus norvegicus Ki = 9000 nM 6279840
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 20000 nM 6279840
NPT5444 Protein Family Adenosine receptor Rattus norvegicus Ki = 20000 nM 6279840
NPT5444 Protein Family Adenosine receptor Rattus norvegicus Ki = 2000 nM 6279840
NPT5444 Protein Family Adenosine receptor Rattus norvegicus Ki = 22000 nM 6279840
NPT5444 Protein Family Adenosine receptor Rattus norvegicus Ki = 4500 nM 6279840
NPT5444 Protein Family Adenosine receptor Rattus norvegicus Ki = 150 nM 6279840
NPT5438 Protein Family Heart phosphodiesterase Bos taurus IC50 = 412000 nM 6265639
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 23000 nM 1992150
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 16000 nM 1992150
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 3806581
NPT4262 Individual Protein Adenosine A2a receptor Cavia porcellus Ki = 14000 nM 3806581
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 8500 nM 8071944
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 25000 nM 8071944
NPT2 Others Unspecified Ratio = 3 8071944
NPT1774 Protein Family Sodium channel alpha subunits; brain (Types I, II, III) Homo sapiens Inhibition = 6.9 % 2579237
NPT1774 Protein Family Sodium channel alpha subunits; brain (Types I, II, III) Homo sapiens Inhibition = 7 % 2579237
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 13000 nM 2724296
NPT2812 Protein Family Adenosine A2 receptor Homo sapiens Ki = 14000 nM 2724296
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8700 nM 2724296
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 17000 nM 2724296
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus IC50 = 28000 nM 6090665
NPT938 Organism Cavia porcellus Cavia porcellus IC50 = 42000 nM 6090665
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens Inhibition = 39 % 9873649
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens Inhibition = 27 % 9873649
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 10737748
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Inhibition = 2100 % 10737748
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 10737748
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus IC50 > 10000 nM 3361572
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus IC50 > 10000 nM 3361572
NPT938 Organism Cavia porcellus Cavia porcellus IC50 = 10000 nM 3361572
NPT938 Organism Cavia porcellus Cavia porcellus IC50 = 3000 nM 3361572
NPT5222 Individual Protein Phosphodiesterase 3B Bos taurus IC50 = 90000 nM 6279846
NPT5222 Individual Protein Phosphodiesterase 3B Bos taurus IC50 = 210000 nM 6279846
NPT2 Others Unspecified IC50 = 85000 nM 6279846
NPT5222 Individual Protein Phosphodiesterase 3B Bos taurus Ki = 77000 nM 6279846
NPT2 Others Unspecified Ki = 180000 nM 6279846
NPT2 Others Unspecified Ki = 110000 nM 6279846
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Kb = 8700 nM 12139454
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Kb = 13700 nM 12139454
NPT5445 Individual Protein Adenosine A2b receptor Mus musculus Kb = 16000 nM 12139454
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8500 nM 7932565
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 25000 nM 7932565
NPT1760 Individual Protein Adenosine A3 receptor Rattus norvegicus Inhibition = 23.1 % 7932565
NPT2555 Others Adenosine receptors; A1 & A3 Rattus norvegicus Ratio > 10 7932565
NPT2687 Others Adenosine receptor A2a and A3 Rattus norvegicus Ratio > 4 7932565
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 8182711
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 19000 nM 8182711
NPT605 Organism Homo sapiens Homo sapiens IC50 = 335000 nM 2415706
NPT32 Organism Mus musculus Mus musculus ED50 = 140 mg/kg 2415706
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8500 nM 2342066
NPT5438 Protein Family Heart phosphodiesterase Bos taurus IC50 = 286000 nM 6265635
NPT5438 Protein Family Heart phosphodiesterase Bos taurus IC50 = 412000 nM 6265635
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8500 nM 1738138
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ratio = 25000 nM 1738138
NPT4749 Others Adenosine receptors; A1 & A2 Rattus norvegicus Ratio = 3 1738138
NPT938 Organism Cavia porcellus Cavia porcellus EC50 = 28200 nM 8496906
NPT938 Organism Cavia porcellus Cavia porcellus EC15 = 0.062 nM 8496906
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 23.4 mg/kg 8496906
NPT938 Organism Cavia porcellus Cavia porcellus ED15 = 20.2 mg/kg 8496906
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens Ki = 56800 nM 8496906
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 9800 nM 8496906
NPT2812 Protein Family Adenosine A2 receptor Homo sapiens Ki = 16600 nM 8496906
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 23000 nM 1548682
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 16000 nM 1548682
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8470 nM 1548682
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 13000 nM 1548682
NPT2 Others Unspecified Kb = 4800 nM 1548682
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25300 nM 1548682
NPT2 Others Unspecified Kb = 5700 nM 1548682
NPT4749 Others Adenosine receptors; A1 & A2 Rattus norvegicus Ratio = 0.7 1548682
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 12014951
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 6920 nM 12014951
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 6700 nM 12014951
NPT3054 Individual Protein Adenosine A2b receptor Rattus norvegicus Ki = 15100 nM 12014951
NPT2 Others Unspecified Ratio = 0.46 12014951
NPT2 Others Unspecified Ratio = 0.44 12014951
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 23000 nM 8355252
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8470 nM 8355252
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 16000 nM 8355252
NPT4757 Others Adenosine receptors; A1 & A2 Homo sapiens Ratio = 0.7 8355252
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus IC50 = 3.02E+12 nM 2991519
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus IC50 = 1.41E+13 nM 2991519
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus IC50 = 12700 nM 2991519
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus IC50 = 2430 nM 2991519
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 2213834
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25000 nM 2213834
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 17000 nM 2213834
NPT5099 Protein Family Phosphodiesterase 1 Homo sapiens IC50 = 320000 nM 2985781
NPT5100 Individual Protein Phosphodiesterase 2A Homo sapiens IC50 = 210000 nM 2985781
NPT5439 Protein Family Phosphodiesterase 3 Homo sapiens IC50 = 360000 nM 2985781
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.9 nM 6319701
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 43 nM 6319701
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 2984420
NPT4262 Individual Protein Adenosine A2a receptor Cavia porcellus Ki = 14000 nM 2984420
NPT2 Others Unspecified Ratio = 1 2984420
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 8410976
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 8000 nM 8410976
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 70.8 nM 3965705
NPT2560 Protein Family Phosphodiesterase 4 Homo sapiens IC50 = 1780000 nM 3965705
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8470 nM 2754711
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25300 nM 2754711
NPT4749 Others Adenosine receptors; A1 & A2 Rattus norvegicus Ratio = 2.99 2754711
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 6000 nM 2002461
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 9200 nM 2002461
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25000 nM 2002461
NPT4749 Others Adenosine receptors; A1 & A2 Rattus norvegicus Ratio = 2.7 2002461
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 15214785
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 15214785
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 21000 nM 15214785
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 15214785
NPT2 Others Unspecified Activity = 106 % 10411473
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.75 3172125
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 66 % 3172125
NPT2811 Individual Protein Adenosine A1 receptor Cavia porcellus Ki = 23000 nM 1613758
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 16000 nM 1613758
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 13000 nM 1613758
NPT5446 Individual Protein Brain adenylate cyclase 1 Homo sapiens Kb = 14000 nM 1613758
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8470 nM 1613758
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 25300 nM 1613758
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 10956220
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 21000 nM 10956220
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 10956220
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 3172141
NPT2812 Protein Family Adenosine A2 receptor Homo sapiens Ki = 14000 nM 3172141
NPT2554 Protein Family Adenosine A2 receptor Rattus norvegicus Ki = 4800 nM 3172141
NPT2 Others Unspecified IC50 = 286000 nM 6273558
NPT2 Others Unspecified IC50 = 412000 nM 6273558
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 7400 nM 3172141
NPT2812 Protein Family Adenosine A2 receptor Homo sapiens Ki = 13800 nM 3172141
NPT2 Others Unspecified Ki = 77000 nM 6279842
NPT2 Others Unspecified Ki = 180000 nM 6279842
NPT2 Others Unspecified Ki = 150000 nM 6279842
NPT2 Others Unspecified IC50 = 90000 nM 6279842
NPT2 Others Unspecified IC50 = 210000 nM 6279842
NPT2 Others Unspecified IC50 = 190000 nM 6279842
NPT938 Organism Cavia porcellus Cavia porcellus IC50 = 6520 nM 1479586
NPT938 Organism Cavia porcellus Cavia porcellus Inhibition = 60 % 11063618
NPT938 Organism Cavia porcellus Cavia porcellus MIC = 30 ug/ml 11063618
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus IC50 = 20000 nM 3806606
NPT2 Others Unspecified IC50 = 100000 nM 6276544
NPT2 Others Unspecified IC50 = 190000 nM 6276544
NPT5447 Individual Protein Phosphodiesterase 1A Bos taurus IC50 = 500000 nM 2547071
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Kd = 12000 nM 15771445
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 7059 nM 15664822
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 0.6 nM 15664822
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 0.6 nM 15664822
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 14 nM 15664822
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 16250640
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 16335918
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 21000 nM 16335918
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 16335918
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 16335918
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 7900 nM 16335918
NPT5448 Others Adenosine receptors; A1 & A3 Homo sapiens Ratio Ki = 0.07 16335918
NPT5448 Others Adenosine receptors; A1 & A3 Homo sapiens Ratio Ki = 0.092 16335918
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 16759111
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6920 nM 16759111
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 6700 nM 16759111
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 22300 nM 16759111
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 21000 nM 16789747
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 16789747
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 7900 nM 16789747
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 16789747
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 16789747
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 17665891
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 17665891
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 7900 nM 17665891
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 176 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 114 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 77 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 54 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 159 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 64 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 42 17533133
NPT1726 Organism Vibrio harveyi Vibrio harveyi Activity = 15 17533133
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 8500 nM 10757709
NPT2 Others Unspecified Inhibition = 39 % 18686943
NPT802 Individual Protein Alkaline phosphatase, tissue-nonspecific isozyme Homo sapiens Ki = 82000 nM 19038545
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 19301821
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 19301821
NPT2 Others Unspecified Ki = 21000 nM 19301821
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 19301821
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 7900 nM 19301821
NPT31 Individual Protein Cyclooxygenase-2 Homo sapiens Inhibition < 30 % 12444669
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 26000 nM 9514015
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 22000 nM 9514015
NPT2 Others Unspecified Ki = 565000 nM 9514015
NPT2 Others Unspecified Ki = 21000 nM 18468446
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 86000 nM 18468446
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 18468446
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 7900 nM 18468446
NPT5049 Individual Protein Adenosine A1 receptor Bos taurus Ki = 3800 nM 18468446
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens Inhibition = -4.4 % 18788725
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6200 nM 19569717
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 4200 nM 19569717
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 7850 nM 19569717
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 52300 nM 19569717
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8500 nM 19569717
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 25000 nM 19569717
NPT3054 Individual Protein Adenosine A2b receptor Rattus norvegicus Ki = 15100 nM 19569717
NPT1760 Individual Protein Adenosine A3 receptor Rattus norvegicus Ki = 100000 nM 19569717
NPT2 Others Unspecified IC50 = 550000 nM 20004571
NPT2 Others Unspecified IC50 = 400000 nM 20004571
NPT2 Others Unspecified IC50 = 430000 nM 20004571
NPT2 Others Unspecified IC50 = 300000 nM 20004571
NPT1149 Individual Protein Phospholipase A-2-activating protein Homo sapiens IC50 > 5000 nM 20031422
NPT802 Individual Protein Alkaline phosphatase, tissue-nonspecific isozyme Homo sapiens IC50 > 5000 nM 20031422
NPT801 Individual Protein Intestinal alkaline phosphatase Homo sapiens IC50 > 5000 nM 20031422
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 6700 nM 20188574
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 22300 nM 20188574
NPT1760 Individual Protein Adenosine A3 receptor Rattus norvegicus Ki = 85000 nM 20188574
NPT3054 Individual Protein Adenosine A2b receptor Rattus norvegicus Ki = 15100 nM 20188574
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 20188574
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 22000 nM 20188574
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 20188574
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6770 nM 20188574
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 10100 nM 20202853
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 18500 nM 20202853
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 2700 nM 20202853
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 85100 nM 20202853
NPT605 Organism Homo sapiens Homo sapiens Activity = 1 % 20022146
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 20537438
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 7079.5 nM PubChem BioAssay data set
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 18356.4 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 56234.1 nM PubChem BioAssay data set
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 7943.3 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 794.3 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1995.3 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 3358.7 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 281.8 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 756.9 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 2511.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6513.1 nM PubChem BioAssay data set
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki > 10000 nM 21661720
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Kd = 3162.28 nM 21661720
NPT2 Others Unspecified FC = -1.8 21661720
NPT2 Others Unspecified FC = 0 21661720
NPT2 Others Unspecified FC = 0.1 21661720
NPT2 Others Unspecified FC = -0.1 21661720
NPT2 Others Unspecified FC = -0.4 21661720
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 14125.4 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 517.1 nM PubChem BioAssay data set
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens IC50 = 17104 nM DrugMatrix in vitro pharmacology data
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 9977 nM DrugMatrix in vitro pharmacology data
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens IC50 = 12007 nM DrugMatrix in vitro pharmacology data
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 6741 nM DrugMatrix in vitro pharmacology data
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 2.9 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 91201.08 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 22908.68 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT433 Subcellular Liver microsomes Homo sapiens Activity = 0 nmol 22931300
NPT10 Individual Protein Geminin Homo sapiens Potency 1258.9 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 42163.2 nM PubChem BioAssay data set
NPT1417 Individual Protein Transcriptional regulator ERG Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Inhibition = -25.5 % 22541068
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 2.5 % 22541068
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 0.8 % 22541068
NPT5449 Individual Protein PDE7B protein Bos taurus Ratio = 1 10.1007/s00044-008-9125-0
NPT5449 Individual Protein PDE7B protein Bos taurus IC50 = 1720000 nM 10.1007/s00044-008-9125-0
NPT2 Others Unspecified Potency 9441.1 nM PubChem BioAssay data set
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency 20596.2 nM PubChem BioAssay data set
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 22300 nM 23200243
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 29400 nM 23200243
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 1700 nM 23200243
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 2030 nM 23200243
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 90.11 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 72.46 % 23571415
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 22300 nM 24139167
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 22000 nM 24139167
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 6700 nM 24139167
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 14000 nM 24139167
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6770 nM 24139167
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 24139167
NPT169 Cell Line B16-F10 Mus musculus Activity = 127.6 % 24433966
NPT169 Cell Line B16-F10 Mus musculus Activity = 131.7 % 24433966
NPT169 Cell Line B16-F10 Mus musculus Activity = 166.8 % 24433966
NPT169 Cell Line B16-F10 Mus musculus Activity = 95.5 % 24433966
NPT169 Cell Line B16-F10 Mus musculus Activity = 94.4 % 24433966
NPT169 Cell Line B16-F10 Mus musculus Activity = 91.4 % 24433966
NPT2 Others Unspecified ED50 = 2.09 umol/ml 24445313
NPT938 Organism Cavia porcellus Cavia porcellus Survival = 100 % 24556147
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 1258.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 62475.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 197.6 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 68589.6 nM PubChem BioAssay data set
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency 37933 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9901.7 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 53 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24658.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30637.9 nM PubChem BioAssay data set
NPT1446 Individual Protein PI3-kinase p110-delta subunit Homo sapiens IC50 = 75000 nM 10.1039/C2MD20044A
NPT1444 Individual Protein PI3-kinase p110-alpha subunit Homo sapiens IC50 = 300000 nM 10.1039/C2MD20044A
NPT3376 Individual Protein PI3-kinase p110-beta subunit Homo sapiens IC50 = 800000 nM 10.1039/C2MD20044A
NPT1445 Individual Protein PI3-kinase p110-gamma subunit Homo sapiens IC50 = 800000 nM 10.1039/C2MD20044A
NPT2 Others Unspecified IC50 = 515000 nM 229222
NPT2 Others Unspecified IC50 = 1475000 nM 229222
NPT2 Others Unspecified Activity = 5 % 229222
NPT2 Others Unspecified Inhibition = 51 % 85712
NPT2 Others Unspecified Inhibition = 50 % 85712
NPT2 Others Unspecified EC50 = 144000 nM 24681028
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 25000 nM 24164628
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 8500 nM 24164628
NPT2 Others Unspecified Activity = 170.7 % 24853321
NPT2 Others Unspecified Activity = 91.4 % 24853321
NPT2 Others Unspecified Activity = 204 % 24853321
NPT2 Others Unspecified Activity = 131.7 % 24853321
NPT2 Others Unspecified Activity = 183.2 % 24853321
NPT2 Others Unspecified Activity = 94.4 % 24853321
NPT2 Others Unspecified Activity = 127.6 % 24853321
NPT2 Others Unspecified Activity = 95.5 % 24853321
NPT2 Others Unspecified Activity = 166.8 % 24853321
NPT2 Others Unspecified IC50 = 19900 nM 25462283
NPT1445 Individual Protein PI3-kinase p110-gamma subunit Homo sapiens IC50 = 2904000 nM 25050878
NPT2 Others Unspecified AC50 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27906.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2683.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13800.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 841.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21689.9 nM PubChem BioAssay data set
NPT4059 Individual Protein Adenosine A2b receptor Homo sapiens Ki = 9070 nM 26824742
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Ki = 6770 nM 10.1039/C5MD00573F
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Ki = 1710 nM 10.1039/C5MD00573F
NPT5454 Individual Protein Transmembrane domain-containing protein TMIGD3 Homo sapiens Ki = 86400 nM 10.1039/C5MD00573F

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC252603 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9633 High Similarity NPC148385
0.9204 High Similarity NPC158847
0.9115 High Similarity NPC278549
0.9099 High Similarity NPC256849
0.8636 High Similarity NPC476099
0.8596 High Similarity NPC303899
0.8522 High Similarity NPC199790
0.8421 Intermediate Similarity NPC47936
0.8347 Intermediate Similarity NPC109322
0.8279 Intermediate Similarity NPC180493
0.8087 Intermediate Similarity NPC75131
0.7982 Intermediate Similarity NPC476562
0.7807 Intermediate Similarity NPC476561
0.7377 Intermediate Similarity NPC41958
0.7174 Intermediate Similarity NPC226184
0.7174 Intermediate Similarity NPC167285
0.7174 Intermediate Similarity NPC76544
0.7103 Intermediate Similarity NPC321052
0.7083 Intermediate Similarity NPC18335
0.7015 Intermediate Similarity NPC246193
0.6935 Remote Similarity NPC312187
0.6935 Remote Similarity NPC4837
0.6752 Remote Similarity NPC51000
0.675 Remote Similarity NPC293163
0.6748 Remote Similarity NPC119133
0.6721 Remote Similarity NPC59314
0.6694 Remote Similarity NPC87981
0.6694 Remote Similarity NPC174114
0.6532 Remote Similarity NPC476564
0.6489 Remote Similarity NPC189314
0.6489 Remote Similarity NPC68938
0.6452 Remote Similarity NPC10466
0.6429 Remote Similarity NPC57279
0.6403 Remote Similarity NPC287876
0.6385 Remote Similarity NPC313547
0.6331 Remote Similarity NPC14330
0.6281 Remote Similarity NPC9639
0.622 Remote Similarity NPC155498
0.6187 Remote Similarity NPC144223
0.6184 Remote Similarity NPC326694
0.617 Remote Similarity NPC104011
0.6136 Remote Similarity NPC327613
0.6063 Remote Similarity NPC111132
0.6048 Remote Similarity NPC320256
0.5929 Remote Similarity NPC248007
0.5929 Remote Similarity NPC15566
0.5912 Remote Similarity NPC327579
0.5793 Remote Similarity NPC25465
0.5786 Remote Similarity NPC5707
0.5781 Remote Similarity NPC187191
0.5781 Remote Similarity NPC326248
0.5743 Remote Similarity NPC320818
0.5724 Remote Similarity NPC243319
0.5723 Remote Similarity NPC60537
0.5714 Remote Similarity NPC197068
0.5714 Remote Similarity NPC139776
0.5705 Remote Similarity NPC237812
0.5705 Remote Similarity NPC18223
0.5695 Remote Similarity NPC286696
0.5695 Remote Similarity NPC317821
0.5695 Remote Similarity NPC185903
0.5685 Remote Similarity NPC235501
0.5667 Remote Similarity NPC33996
0.5629 Remote Similarity NPC129756

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC252603 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9292 Approved
1.0 High Similarity NPD9288 Approved
1.0 High Similarity NPD76 Approved
1.0 High Similarity NPD9289 Approved
0.9561 High Similarity NPD579 Clinical (unspecified phase)
0.9099 High Similarity NPD9359 Approved
0.9099 High Similarity NPD9358 Approved
0.8919 High Similarity NPD8955 Approved
0.8919 High Similarity NPD8954 Approved
0.8632 High Similarity NPD580 Discontinued
0.8487 Intermediate Similarity NPD2221 Clinical (unspecified phase)
0.8448 Intermediate Similarity NPD9086 Approved
0.8385 Intermediate Similarity NPD1117 Clinical (unspecified phase)
0.8279 Intermediate Similarity NPD9544 Approved
0.8279 Intermediate Similarity NPD78 Approved
0.8211 Intermediate Similarity NPD281 Approved
0.8145 Intermediate Similarity NPD1085 Approved
0.8145 Intermediate Similarity NPD1775 Approved
0.808 Intermediate Similarity NPD1127 Approved
0.808 Intermediate Similarity NPD1128 Approved
0.7967 Intermediate Similarity NPD4262 Discontinued
0.7934 Intermediate Similarity NPD578 Discontinued
0.7891 Intermediate Similarity NPD282 Approved
0.782 Intermediate Similarity NPD1118 Discontinued
0.771 Intermediate Similarity NPD1119 Phase 2
0.7704 Intermediate Similarity NPD2179 Discontinued
0.7661 Intermediate Similarity NPD9290 Approved
0.7652 Intermediate Similarity NPD535 Approved
0.7609 Intermediate Similarity NPD7531 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD4182 Phase 3
0.7429 Intermediate Similarity NPD4183 Phase 3
0.7372 Intermediate Similarity NPD2253 Discontinued
0.7222 Intermediate Similarity NPD9360 Approved
0.7083 Intermediate Similarity NPD8836 Approved
0.6933 Remote Similarity NPD5321 Phase 3
0.6752 Remote Similarity NPD8838 Approved
0.6748 Remote Similarity NPD9291 Approved
0.6721 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6565 Remote Similarity NPD237 Clinical (unspecified phase)
0.6527 Remote Similarity NPD1250 Clinical (unspecified phase)
0.65 Remote Similarity NPD3081 Clinical (unspecified phase)
0.6489 Remote Similarity NPD8831 Approved
0.6489 Remote Similarity NPD8833 Approved
0.6481 Remote Similarity NPD3041 Approved
0.6403 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6268 Remote Similarity NPD9083 Clinical (unspecified phase)
0.619 Remote Similarity NPD341 Approved
0.619 Remote Similarity NPD340 Approved
0.6183 Remote Similarity NPD9373 Approved
0.6174 Remote Similarity NPD9627 Approved
0.6143 Remote Similarity NPD870 Clinical (unspecified phase)
0.6115 Remote Similarity NPD9408 Phase 3
0.6111 Remote Similarity NPD9484 Clinical (unspecified phase)
0.6107 Remote Similarity NPD9375 Discontinued
0.6099 Remote Similarity NPD9633 Phase 3
0.609 Remote Similarity NPD9374 Approved
0.6078 Remote Similarity NPD3708 Phase 2
0.6063 Remote Similarity NPD8862 Approved
0.6063 Remote Similarity NPD8861 Approved
0.6063 Remote Similarity NPD8859 Approved
0.6 Remote Similarity NPD3706 Clinical (unspecified phase)
0.5959 Remote Similarity NPD1120 Approved
0.5959 Remote Similarity NPD1121 Approved
0.5957 Remote Similarity NPD300 Approved
0.5956 Remote Similarity NPD9606 Approved
0.5949 Remote Similarity NPD2604 Approved
0.5929 Remote Similarity NPD9084 Phase 2
0.5923 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5921 Remote Similarity NPD1730 Discontinued
0.5912 Remote Similarity NPD9607 Approved
0.5912 Remote Similarity NPD307 Approved
0.5894 Remote Similarity NPD9704 Approved
0.5894 Remote Similarity NPD4240 Approved
0.5886 Remote Similarity NPD1017 Clinical (unspecified phase)
0.5882 Remote Similarity NPD1368 Approved
0.5878 Remote Similarity NPD1808 Phase 1
0.587 Remote Similarity NPD9409 Discontinued
0.5833 Remote Similarity NPD248 Discontinued
0.5827 Remote Similarity NPD1790 Clinical (unspecified phase)
0.5822 Remote Similarity NPD209 Clinical (unspecified phase)
0.5811 Remote Similarity NPD9628 Approved
0.58 Remote Similarity NPD3696 Approved
0.58 Remote Similarity NPD3695 Approved
0.5799 Remote Similarity NPD4155 Approved
0.5796 Remote Similarity NPD9605 Phase 3
0.5786 Remote Similarity NPD8830 Phase 3
0.5775 Remote Similarity NPD4812 Phase 1
0.5769 Remote Similarity NPD9626 Clinical (unspecified phase)
0.5762 Remote Similarity NPD1431 Approved
0.5762 Remote Similarity NPD1430 Approved
0.5759 Remote Similarity NPD1731 Clinical (unspecified phase)
0.5735 Remote Similarity NPD757 Phase 3
0.5724 Remote Similarity NPD2618 Phase 1
0.5724 Remote Similarity NPD9081 Clinical (unspecified phase)
0.5723 Remote Similarity NPD2180 Approved
0.5714 Remote Similarity NPD1058 Discontinued
0.5705 Remote Similarity NPD9133 Approved
0.5665 Remote Similarity NPD3586 Phase 2
0.5654 Remote Similarity NPD4395 Phase 1
0.5625 Remote Similarity NPD515 Phase 1
0.5621 Remote Similarity NPD1451 Approved
0.5615 Remote Similarity NPD1506 Discontinued
0.561 Remote Similarity NPD3130 Discontinued

Structure

External Identifiers

PubChem CID   2153
ChEMBL   CHEMBL190
ZINC  

Physicochemical Properties

Molecular Weight:  180.06
ALogP:  -0.967
MLogP:  1.57
XLogP:  -0.864
# Rotatable Bonds:  2
Polar Surface Area:  69.3
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  13

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Biological Activities  
Similar NPs/Drugs