TTD_Target_ID Target_Name TTD_Drug_ID Drug_Name Drug_Highest_Status Drug_PubchemID Molecular_Formula Molecular_Weight Canonical_SMILES Activity Binder_Type T36059 Adenosine A3 receptor B0DIN7 [Imino(3-methylphenyl)methyl](3-(2-pyridyl)isoquinolyl)amine Investigative 462569 C22H18N4 338.4 CC1=CC(=CC=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N Ki = 1300000 nM Non binder T36059 Adenosine A3 receptor B1VB4X N-(3-Pyridin-2-yl-isoquinolin-1-yl)-formamidine Investigative 10538513 C15H12N4 248.28 C1=CC=C2C(=C1)C=C(N=C2N=CN)C3=CC=CC=N3 Ki = 20000000 nM Non binder T36059 Adenosine A3 receptor B2JPT0 3-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine Investigative 44351802 C21H15ClN4 358.8 C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC(=CC=C3)Cl)N)C4=CC=CC=N4 Ki = 7800000 nM Non binder T36059 Adenosine A3 receptor B3NR0S 2-Furan-2-yl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine Investigative 135485985 C10H7N7O 241.21 C1=COC(=C1)C2=NN3C(=N2)C4=C(NN=C4)N=C3N Ki = 346736.85 nM Non binder T36059 Adenosine A3 receptor B3UBO1 alpha-[3-(2-Pyridinyl)-1-isoquinolinyl]acetophenone Investigative 10639706 C22H16N2O 324.4 C1=CC=C(C=C1)C(=O)CC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4 Ki = 660000 nM Non binder T36059 Adenosine A3 receptor B47UHD Tert-butyl N-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]carbamate Investigative 44388225 C24H32N8O4 496.6 CC(C)CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)CCCNC(=O)OC(C)(C)C Ki = 2511886.43 nM Non binder T36059 Adenosine A3 receptor B4BOL6 [(3-Methoxyphenyl)iminomethyl](3-(2-pyridyl)isoquinolyl)amine Investigative 463107 C22H18N4O 354.4 COC1=CC=CC(=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N Ki = 980000 nM Non binder T36059 Adenosine A3 receptor B4UG7F 11-Butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10637742 C14H15N7O 297.32 CCCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 602559.59 nM Non binder T36059 Adenosine A3 receptor B57MCO 4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10779327 C13H13N7O 283.29 CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 331131.12 nM Non binder T36059 Adenosine A3 receptor B5MY7L 1-(2-Phenyl-4-quinazolinyl)-3-(2-chlorophenyl)urea Investigative 10761984 C21H15ClN4O 374.8 C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NC(=O)NC4=CC=CC=C4Cl Ki = 220000 nM Non binder T36059 Adenosine A3 receptor B61KNZ 2,6-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide Investigative 14040421 C23H19N3O 353.4 CC1=C(C(=CC=C1)C)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4 Ki = 2600000 nM Non binder T36059 Adenosine A3 receptor B6JOQ3 5'-Amino-5'-deoxyadenosine Investigative 9816781 C10H14N6O3 266.26 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N Ki = 1000000 nM Non binder T36059 Adenosine A3 receptor B6VO7I 2'-Amino-2'-deoxyadenosine Investigative 447594 C10H14N6O3 266.26 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N)N Ki = 1000000 nM Non binder T36059 Adenosine A3 receptor B72CHP 1-(2-Phenyl-4-quinazolinyl)-3-phenylurea Investigative 10569148 C21H16N4O 340.4 C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NC(=O)NC4=CC=CC=C4 Ki = 287000 nM Non binder T36059 Adenosine A3 receptor B7Q4GS N'-(3-Pyridin-2-ylisoquinolin-1-yl)benzenecarboximidamide Investigative 463105 C21H16N4 324.4 C1=CC=C(C=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N Ki = 740000 nM Non binder T36059 Adenosine A3 receptor B81VMT 4-(Furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 11484984 C18H23N7O 353.4 CCCCCCCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 2041737.94 nM Non binder T36059 Adenosine A3 receptor B8L1GV 1-Phenyl-2-(3-pyridin-2-yl-isoquinolin-1-yl)-propan-1-one Investigative 10854498 C23H18N2O 338.4 CC(C1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3)C(=O)C4=CC=CC=C4 Ki = 370000 nM Non binder T36059 Adenosine A3 receptor B8MY6I N-(2,6-Dimethyl-benzoyl)-2,6-dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide Investigative 10528906 C32H27N3O2 485.6 CC1=C(C(=CC=C1)C)C(=O)N(C2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)C(=O)C5=C(C=CC=C5C)C Ki = 3200000 nM Non binder T36059 Adenosine A3 receptor B8UB0C 1-(Methylthio)-3-pyridin-2-ylisoquinoline Investigative 639625 C15H12N2S 252.3 CSC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3 Ki = 3900000 nM Non binder T36059 Adenosine A3 receptor BAW72Z 1-[2-(6-Methyl-2-pyridyl)-4-quinazolinyl]-3-phenylurea Investigative 10832042 C21H17N5O 355.4 CC1=NC(=CC=C1)C2=NC3=CC=CC=C3C(=N2)NC(=O)NC4=CC=CC=C4 Ki = 264000 nM Non binder T36059 Adenosine A3 receptor BAZ57T [(4-Methoxyphenyl)iminomethyl](3-(2-pyridyl)isoquinolyl)amine Investigative 463106 C22H18N4O 354.4 COC1=CC=C(C=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N Ki = 310000 nM Non binder T36059 Adenosine A3 receptor BBA3D5 5-Amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e] 1,2,4-triazolo[1,5-c]pyrimidine Investigative 10587109 C11H9N7O 255.24 CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 301995.17 nM Non binder T36059 Adenosine A3 receptor BBO8W4 11-(Cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 11186762 C17H19N7O 337.4 C1CCC(CC1)CN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)N Ki = 1737800.83 nM Non binder T36059 Adenosine A3 receptor BD1ZW8 4-(Furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10852506 C15H17N7O 311.34 CC(C)CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 707945.78 nM Non binder T36059 Adenosine A3 receptor BD2SC9 [(3,4-Dichlorophenyl)iminomethyl](3-(2-pyridyl)isoquinolyl)amine Investigative 463104 C21H14Cl2N4 393.3 C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC(=C(C=C3)Cl)Cl)N)C4=CC=CC=N4 Ki = 2300000 nM Non binder T36059 Adenosine A3 receptor BE1N2W 1-Chloro-3-pyridin-2-ylisoquinoline Investigative 846029 C14H9ClN2 240.69 C1=CC=C2C(=C1)C=C(N=C2Cl)C3=CC=CC=N3 Ki = 2600000 nM Non binder T36059 Adenosine A3 receptor BF6Y5U 4-(Furan-2-yl)-11-(3-methylbut-2-enyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10852375 C15H15N7O 309.33 CC(=CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N)C Ki = 812830.52 nM Non binder T36059 Adenosine A3 receptor BG8C9Q N-Benzoyl-N-(2-pyridin-2-yl-quinazolin-4-yl)-benzamide Investigative 13382932 C27H18N4O2 430.5 C1=CC=C(C=C1)C(=O)N(C2=NC(=NC3=CC=CC=C32)C4=CC=CC=N4)C(=O)C5=CC=CC=C5 Ki = 470000 nM Non binder T36059 Adenosine A3 receptor BGBI27 N-(3-Pyridin-2-yl-isoquinolin-1-yl)-acetamide Investigative 14040412 C16H13N3O 263.29 CC(=O)NC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3 Ki = 13000000 nM Non binder T36059 Adenosine A3 receptor BGM83D 6,7-Dimethoxy-4H-indeno[1,2-d][1,3]thiazol-2-amine;hydroiodide Investigative 10292899 C12H13IN2O2S 376.22 COC1=C(C=C2C(=C1)CC3=C2N=C(S3)N)OC.I EC50 = 794328.23 nM Non binder T36059 Adenosine A3 receptor BI30FR N-(2-Pyridin-2-yl-quinazolin-4-yl)-benzamide Investigative 13382931 C20H14N4O 326.4 C1=CC=C(C=C1)C(=O)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=N4 Ki = 230000 nM Non binder T36059 Adenosine A3 receptor BI7B0S 3-Methyl-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide Investigative 14040417 C22H17N3O 339.4 CC1=CC(=CC=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4 Ki = 240000 nM Non binder T36059 Adenosine A3 receptor BJ1I2W 5-Amino-8-ethyl-2-(2-furyl)-pyrazolo[4,3-e] 1,2,4-triazolo[1,5-c]pyrimidine Investigative 10659581 C12H11N7O 269.26 CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 407380.28 nM Non binder T36059 Adenosine A3 receptor BJD5F7 4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10246959 C18H15N7O 345.4 C1=CC=C(C=C1)CCN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)N Ki = 281838.29 nM Non binder T36059 Adenosine A3 receptor BKDF72 N-Benzoyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide Investigative 10550526 C28H19N3O2 429.5 C1=CC=C(C=C1)C(=O)N(C2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)C(=O)C5=CC=CC=C5 Ki = 230000 nM Non binder T36059 Adenosine A3 receptor BKI87Y 3-Pyridin-2-yl-2H-isoquinolin-1-one Investigative 845925 C14H10N2O 222.24 C1=CC=C2C(=C1)C=C(NC2=O)C3=CC=CC=N3 Ki = 27000000 nM Non binder T36059 Adenosine A3 receptor BL0UE7 2,5-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide Investigative 14040420 C23H19N3O 353.4 CC1=CC(=C(C=C1)C)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4 Ki = 430000 nM Non binder T36059 Adenosine A3 receptor BL70QF 1-Phenyl-3-pyridin-2-ylisoquinoline Investigative 355189 C20H14N2 282.3 C1=CC=C(C=C1)C2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4 Ki = 12000000 nM Non binder T36059 Adenosine A3 receptor BLQ16O 3,4-Dichloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide Investigative 14040416 C21H13Cl2N3O 394.2 C1=CC=C2C(=C1)C=C(N=C2NC(=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=N4 Ki = 210000 nM Non binder T36059 Adenosine A3 receptor BO83WB 4-(Furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10737168 C19H17N7O 359.4 C1=CC=C(C=C1)CCCN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)N Ki = 426579.52 nM Non binder T36059 Adenosine A3 receptor BOZB05 (2-Amino-4H-indeno[1,2-d][1,3]thiazol-5-yl) acetate;hydroiodide Investigative 9976651 C12H11IN2O2S 374.2 CC(=O)OC1=CC=CC2=C1CC3=C2N=C(S3)N.I EC50 = 15848931.92 nM Non binder T36059 Adenosine A3 receptor BPJ61R N-(2-Pyridin-2-ylquinazolin-4-yl)acetamide Investigative 4066469 C15H12N4O 264.28 CC(=O)NC1=NC(=NC2=CC=CC=C21)C3=CC=CC=N3 Ki = 11000000 nM Non binder T36059 Adenosine A3 receptor BQB27Y N-Acetyl-N-(3-pyridin-2-ylisoquinolin-1-yl)acetamide Investigative 640935 C18H15N3O2 305.3 CC(=O)N(C1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3)C(=O)C Ki = 35000000 nM Non binder T36059 Adenosine A3 receptor BQCF63 1-[2-(4-Pyridyl)-4-quinazolinyl]-3-phenylurea Investigative 10664934 C20H15N5O 341.4 C1=CC=C(C=C1)NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4 Ki = 336000 nM Non binder T36059 Adenosine A3 receptor BQE31W 1-Methoxy-3-(2-pyridinyl)isoquinoline Investigative 1203667 C15H12N2O 236.27 COC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3 Ki = 5600000 nM Non binder T36059 Adenosine A3 receptor BQN09R 3,5-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide Investigative 14040423 C23H19N3O 353.4 CC1=CC(=CC(=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)C Ki = 320000 nM Non binder T36059 Adenosine A3 receptor BR28KU N-(3-Pyridin-2-yl-isoquinolin-1-yl)-isobutyramide Investigative 5078908 C18H17N3O 291.3 CC(C)C(=O)NC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3 Ki = 48000000 nM Non binder T36059 Adenosine A3 receptor BRH75M N-(2-Pyridin-2-yl-quinazolin-4-yl)-formamidine Investigative 13382934 C14H11N5 249.27 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=N3)N=CN Ki = 4000000 nM Non binder T36059 Adenosine A3 receptor BRL72F 2,2,2-Trifluoro-N-(2-pyridin-2-yl-quinazolin-4-yl)-acetamide Investigative 13382933 C15H9F3N4O 318.25 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=N3)NC(=O)C(F)(F)F Ki = 86000000 nM Non binder T36059 Adenosine A3 receptor BS2GU0 Tert-butyl N-[4-[[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]carbamate Investigative 44388218 C27H30N8O4 530.6 CC(C)(C)OC(=O)NCCCC(=O)NC1=NC2=NN(C=C2C3=NC(=NN31)C4=CC=CO4)CCC5=CC=CC=C5 Ki = 1479108.39 nM Non binder T36059 Adenosine A3 receptor BS4GZ8 1-Ethyl-3-(2-pyridinyl)isoquinoline Investigative 13384165 C16H14N2 234.29 CCC1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3 Ki = 5100000 nM Non binder T36059 Adenosine A3 receptor BS5YN7 3,4-Dimethoxy-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide Investigative 10572142 C23H19N3O3 385.4 COC1=C(C=C(C=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)OC Ki = 310000 nM Non binder T36059 Adenosine A3 receptor BSK80M 1-[2-(2-Furyl)-4-quinazolinyl]-3-phenylurea Investigative 10735167 C19H14N4O2 330.3 C1=CC=C(C=C1)NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CC=CO4 Ki = 257000 nM Non binder T36059 Adenosine A3 receptor BSN20B 4-Hydroxy-2-(2-pyridyl)quinazoline Investigative 135413969 C13H9N3O 223.23 C1=CC=C2C(=C1)C(=O)NC(=N2)C3=CC=CC=N3 Ki = 22000000 nM Non binder T36059 Adenosine A3 receptor BTK0N7 4-(Furan-2-yl)-11-[2-(2,4,5-tribromophenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10769581 C18H12Br3N7O 582 C1=COC(=C1)C2=NN3C(=N2)C4=CN(N=C4N=C3N)CCC5=CC(=C(C=C5Br)Br)Br Ki = 4466835.92 nM Non binder T36059 Adenosine A3 receptor BUA17R 3-Chloro-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide Investigative 1006361 C21H14ClN3O 359.8 C1=CC=C2C(=C1)C=C(N=C2NC(=O)C3=CC(=CC=C3)Cl)C4=CC=CC=N4 Ki = 770000 nM Non binder T36059 Adenosine A3 receptor BV02GO 4-Methyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine Investigative 10042766 C22H18N4 338.4 CC1=CC=C(C=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N Ki = 580000 nM Non binder T36059 Adenosine A3 receptor BWEQ52 1-[2-(4,6-Dimethyl-2-pyrimidinyl)-4-quinazolinyl]-3-phenylurea Investigative 10642901 C21H18N6O 370.4 CC1=CC(=NC(=N1)C2=NC3=CC=CC=C3C(=N2)NC(=O)NC4=CC=CC=C4)C Ki = 1260000 nM Non binder T36059 Adenosine A3 receptor BX9D4W 4-(Furan-2-yl)-11-(2-naphthalen-1-ylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine Investigative 10834513 C22H17N7O 395.4 C1=CC=C2C(=C1)C=CC=C2CCN3C=C4C(=N3)N=C(N5C4=NC(=N5)C6=CC=CO6)N Ki = 3388441.56 nM Non binder T36059 Adenosine A3 receptor BXS25A 1-(2-Tert-Butyl-4-quinazolinyl)-3-phenylurea Investigative 10615661 C19H20N4O 320.4 CC(C)(C)C1=NC2=CC=CC=C2C(=N1)NC(=O)NC3=CC=CC=C3 Ki = 78700000 nM Non binder T36059 Adenosine A3 receptor BY4UK0 2,4-Dimethyl-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide Investigative 14040419 C23H19N3O 353.4 CC1=CC(=C(C=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)C Ki = 360000 nM Non binder T36059 Adenosine A3 receptor BYL1J8 1-(Methylsulfonyl)-3-pyridin-2-ylisoquinoline Investigative 639626 C15H12N2O2S 284.3 CS(=O)(=O)C1=NC(=CC2=CC=CC=C21)C3=CC=CC=N3 Ki = 15000000 nM Non binder T36059 Adenosine A3 receptor BZ95NQ 1-(2-Phenyl-4-quinazolinyl)-3-(3-methoxyphenyl)urea Investigative 10832948 C22H18N4O2 370.4 COC1=CC=CC(=C1)NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4 Ki = 2040000 nM Non binder T36059 Adenosine A3 receptor BZJ12K 7-Tert-Butyl-2-(2-furanyl)-7H-1,3,3a,5,6,7-hexaaza-as-indacene-4-amine Investigative 10661707 C14H15N7O 297.32 CC(C)(C)N1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)N Ki = 1148153.62 nM Non binder T36059 Adenosine A3 receptor BZU64A 4-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine Investigative 44352279 C21H15ClN4 358.8 C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=C(C=C3)Cl)N)C4=CC=CC=N4 Ki = 2300000 nM Non binder