lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UOQJDODLSLECSL-BNGXUDDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.85, ALogP 1.44, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NSHIDLDNURVTES-MGUDNFKCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 300.7, ALogP -0.72, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: KFBBAOVFDAYCBL-QIAYLYMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.44, ALogP -0.25, HBA 8, HBD 4, PSA 128.92, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NO)ccnc32)[C@H](O)[C@@H]1O
InChIKey: OMVJORAYQIJNSS-PNHWDRBUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.26, ALogP -1.16, HBA 9, HBD 5, PSA 132.89, QED 0.45
Compound (SMILES): CNC(=O)[C@@]1(C)O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YBSOJQBZMFKGQX-AHMDFLBRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 398.42, ALogP 0.19, HBA 9, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIKey: NSHHNLNMUXKWLG-MPXOCVNLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 307.31, ALogP -1.23, HBA 8, HBD 4, PSA 135.52, QED 0.56
Compound (SMILES): CNc1nc(NC(=O)c2cccc(I)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: TUNMDANEYFOARS-NSODJVPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.27, ALogP 0.98, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KUEVKDRCJQJOTF-WWMDGMSNSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1030.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YUGNPNQJJOBKPP-CPJKPBJPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 452.47, ALogP -0.58, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NLGWGPUWPWMVPP-HBGPKNEHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 558.72, ALogP 0.7, HBA 9, HBD 4, PSA 151.49, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DTPUCAAWIZAYGN-WWMDGMSNSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y4 receptor
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 870.29, ALogP -4.07, HBA 23, HBD 11, PSA 450.98, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCC#N)nc32)[C@H](O)[C@@H]1O
InChIKey: DYUTVMYUMCFDOY-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.41, ALogP -0.79, HBA 10, HBD 4, PSA 172.2, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN)nc32)[C@H](O)[C@@H]1O
InChIKey: HVKXOYTYMQXKGY-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.36, ALogP -2.53, HBA 10, HBD 5, PSA 174.43, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SYXSCACZBVVAPD-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity for A1 Adenosine receptor in spontaneously beating rat atria
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 416.44, ALogP -1.18, HBA 10, HBD 5, PSA 168.64, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)(O)CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: XWQXYHJADCSDSL-UDIIPOSBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP -0.69, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNQVVNSRYWTXJV-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: APICKFOATAPNKD-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP -1.32, HBA 10, HBD 5, PSA 168.64, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: MYRWWGHDNMTNMA-KYLDZMPHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.4, ALogP -1.71, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)CC)nc32)[C@H](O)[C@@H]1O
InChIKey: JADBOMWVXATOEQ-KYLDZMPHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.4, ALogP -1.71, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: GPCASTDOVZHXHU-RWDFEQEWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.37, ALogP -2.1, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UHGXERCKCVVFRY-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 0.1, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCCl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFVOGXXNMGOAJH-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.85, ALogP -0.47, HBA 9, HBD 4, PSA 148.41, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: BTBKFFITGCENPJ-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP -1.71, HBA 10, HBD 5, PSA 168.64, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: SHKYZZBNOMZHSY-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP -2.1, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): O=C(Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O)c1cccc(I)c1
InChIKey: OPKBULKSQYNGHO-XDMRBOTDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 501.67, ALogP 1.59, HBA 8, HBD 3, PSA 122.39, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DJOLZUMDTLSSJV-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity for A1 Adenosine receptor in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 0.02, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): C=C(C)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CSPVHBKLXQHARH-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: FAGCJFVAXVJDMA-XDPNNTCOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCOC4CCCCO4)nc32)[C@H](O)[C@@H]1O
InChIKey: VOMLRNBXQTXTLE-BASJXEDTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity for A1 Adenosine receptor in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP -0.55, HBA 11, HBD 4, PSA 166.87, QED 0.32
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NPIWPIICDHOOPX-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human adenosine A3 receptor
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.47, ALogP 1.42, HBA 9, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=S)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: VDMYFJSNWLHESM-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.38, ALogP -0.89, HBA 9, HBD 4, PSA 131.34, QED 0.53
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: CVYRHWBUIPPTER-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 501.71, ALogP 1.9, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SWFAKCMFQWMXCM-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 307.31, ALogP -0.99, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUBLKCBQFVQEOG-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 377.45, ALogP 0.96, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CC(C)SC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBYGIUFYSGXQI-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21980 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 393.51, ALogP 1.94, HBA 9, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JBMSQHIEOLTFNX-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 513.36, ALogP 2.03, HBA 9, HBD 3, PSA 105.32, QED 0.43
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PRBJEPLJYRFACJ-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 527.39, ALogP 2.42, HBA 9, HBD 3, PSA 105.32, QED 0.4
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SAIWICSBUHUKBF-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.52, ALogP 2.2, HBA 9, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVRXGPGFWBAHOI-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 0.57, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CCNC(=S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZEWXDICHLHNGI-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.37, ALogP -1.04, HBA 9, HBD 4, PSA 131.34, QED 0.52
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21
InChIKey: VFICWCCQMHAXFS-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 375.82, ALogP 1.3, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCAHXBLMILKKQK-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.27, ALogP -2.29, HBA 10, HBD 4, PSA 157.64, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: QWRNEBVVBXKNKT-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 376.3, ALogP -0.9, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KUXMPOBZULLNDF-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 2726 nM (pChEMBL 5.559999942779541)
Descriptors: MW 336.35, ALogP -1.06, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CCCNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JKBPIGWNJYTKKJ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.46, ALogP 0.61, HBA 10, HBD 5, PSA 137.58, QED 0.46
Compound (SMILES): CCNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SLWVADXZKQTPAC-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.43, ALogP 0.22, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ROMXXAAQCYJBPP-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.5, ALogP 1.15, HBA 10, HBD 5, PSA 137.58, QED 0.47
Compound (SMILES): CCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XRSQQEYDMCWKKR-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.43, ALogP 0.22, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): CNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ARVGZMRDUMAGBG-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.41, ALogP -0.17, HBA 10, HBD 5, PSA 137.58, QED 0.49
Compound (SMILES): CCNC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HMVLDQQQWRNLMR-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.35, ALogP -1.47, HBA 11, HBD 6, PSA 205.39, QED 0.26
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UMPGTQBXBGFYFB-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.84, ALogP 0.49, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): Nc1nc(/N=N/NC(=O)NCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GBHCMSQRMBZMIQ-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.42, ALogP -0.48, HBA 12, HBD 6, PSA 205.39, QED 0.21
Compound (SMILES): NC(=O)/N=N/Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LZFJGTLJGMHJPL-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 429.4, ALogP 0.04, HBA 11, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): CCCCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZJIUSLWAROXCDD-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.49, ALogP 1, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: WSLFXMBRRBTFCE-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity against adenosine A2a receptor from rat aorta.
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.32, ALogP -1.85, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: HJEMREITHZKJMZ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.5, ALogP 0.54, HBA 9, HBD 4, PSA 148.41, QED 0.31
Compound (SMILES): NC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: WKDODQMRRMLXCA-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.3, ALogP -2.12, HBA 11, HBD 6, PSA 219.38, QED 0.26
Compound (SMILES): Nc1nc(/N=N/NC(=O)NC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: TZGBOQSEONLBEY-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.45, ALogP -0.35, HBA 12, HBD 6, PSA 205.39, QED 0.27
Compound (SMILES): Nc1nc(/N=N/NC(=O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FRCZAXHJFIDTEK-UBEDBUPSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 414.38, ALogP -0.55, HBA 12, HBD 5, PSA 193.36, QED 0.27
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2nccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: INMOMFHCZNBQOM-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.41, ALogP -0.7, HBA 14, HBD 6, PSA 218.28, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)/N=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: QCYCRZINLZCXNA-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.42, ALogP 0.04, HBA 12, HBD 6, PSA 214.62, QED 0.21
Compound (SMILES): O=C(N/N=N/c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: ZGSFHHDNYUVKNU-CTDWIVFPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 609.65, ALogP 3.5, HBA 12, HBD 6, PSA 191.4, QED 0.1
Compound (SMILES): O=C(N/N=N/c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: RZJAODYQRFMAKN-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.52, ALogP 1.61, HBA 12, HBD 6, PSA 191.4, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KKKSYRYFEOZRTA-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.42, ALogP 0.04, HBA 12, HBD 6, PSA 214.62, QED 0.21
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VMMCZZOYOISHPP-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 463.84, ALogP 0.49, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BXBLMGBYGWCFTQ-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.4, ALogP -0.16, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): O=C(N/N=N/c1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: SSZABLUQRFTQCE-QTQZEZTPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Tested for binding affinity towards human adenosine A2A receptor using [3H]ZM-241385 as radioligand
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 505.5, ALogP 2, HBA 12, HBD 6, PSA 191.4, QED 0.16
Compound (SMILES): CNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BBQDTZUQOLAMMU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.41, ALogP -0.17, HBA 10, HBD 5, PSA 137.58, QED 0.49
Compound (SMILES): Nc1nc(/N=N/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DXVZIROMNKAGQJ-WYVOOWQZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.36, ALogP 0.44, HBA 11, HBD 4, PSA 164.26, QED 0.48
Compound (SMILES): Nc1nc(N=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIAJKIRSFJZWEJ-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.24, ALogP -1.58, HBA 11, HBD 4, PSA 168.97, QED 0.49
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MHMPIASZRJDSQE-WWMDGMSNSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 950.27, ALogP -3.96, HBA 25, HBD 12, PSA 497.51, QED 0.06
Compound (SMILES): CCNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKTNLVDKFGPCQD-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 362.43, ALogP 0.41, HBA 9, HBD 4, PSA 117.35, QED 0.58
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFZQGZYRGBXMEO-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.51, ALogP 1.94, HBA 9, HBD 3, PSA 105.32, QED 0.61
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IRSFOARXPSIPGE-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.46, ALogP 1.16, HBA 9, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): CC(C)CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APJGWOVLAUZJKU-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.54, ALogP 2.19, HBA 9, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): CNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QCLSNNMFXOWOIM-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.41, ALogP 0.02, HBA 9, HBD 4, PSA 117.35, QED 0.6
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCDJPLLVRZPMSA-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.35
Compound (SMILES): CCCNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IDCVVSOKHMEOPN-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 376.46, ALogP 0.8, HBA 9, HBD 4, PSA 117.35, QED 0.52
Compound (SMILES): CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OQQOFNMNLZCUPG-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 338.37, ALogP -0.77, HBA 10, HBD 5, PSA 151.57, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4COc5ccccc5O4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MHTMWQIPHZOLKO-ULUUBLAKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 401.38, ALogP -0.35, HBA 11, HBD 4, PSA 144.01, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LPDCHGHGIIEPMA-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 374.36, ALogP -0.6, HBA 10, HBD 4, PSA 147.56, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BYUOLLLTVKGIIB-QGMIFYJMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.79, ALogP 0.66, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: IFIBJYVITGFRFB-XIDUGBJDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 306.32, ALogP -0.38, HBA 8, HBD 4, PSA 112.66, QED 0.61
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JVYDOJWIEYGRHJ-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.74, ALogP 1.96, HBA 9, HBD 3, PSA 114.55, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: ARGPRNRTJXPHOZ-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.42, ALogP -1.92, HBA 10, HBD 4, PSA 151.65, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCO)nc32)[C@H](O)[C@@H]1O
InChIKey: PNWLHMGZWSTPTG-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.35, ALogP -2.49, HBA 10, HBD 5, PSA 168.64, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UBRRRMDHTZACMR-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(OCC)OCC)nc32)[C@H](O)[C@@H]1O
InChIKey: IPFRPKXUAIHVKV-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP -1.09, HBA 11, HBD 4, PSA 166.87, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(N)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OJVLFZZSDOPUBQ-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity for A1 Adenosine receptor in spontaneously beating rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP -0.82, HBA 10, HBD 5, PSA 174.43, QED 0.39
Compound (SMILES): O=[N+]([O-])c1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VTCCLDVMXSEKER-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for Adenosine A3 receptor expressed in HEK 293 cells by displacing i[125I]-ABMECA
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.37, ALogP -0.04, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): O=[N+]([O-])c1nc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XWAJYBMMONGQBY-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM 241385
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 528.26, ALogP 0.56, HBA 11, HBD 4, PSA 168.69, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: LBXKUSAVTWZPRD-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor from rat brain membranes using [3H]8-cyclopentyl-1,3-dipropylxanthine (DPCPX) 
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.39, ALogP -0.52, HBA 9, HBD 4, PSA 148.41, QED 0.57
Compound (SMILES): O=[N+]([O-])c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: WMIMWDUVMGXQMD-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM 241385
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.36, ALogP -0.3, HBA 11, HBD 4, PSA 168.69, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BMWATIVARSTKRP-HALQFCHDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM 241385
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.28, ALogP 1.17, HBA 10, HBD 4, PSA 155.8, QED 0.21
Compound (SMILES): CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HPUURONQWKICJL-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor from rat brain membranes using [3H]8-cyclopentyl-1,3-dipropylxanthine (DPCPX) 
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.38, ALogP -0.67, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): Nc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ASIGGJDFOYBQNX-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM 241385
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.24, ALogP -2.07, HBA 11, HBD 4, PSA 182.68, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PLOIOTRLXBUYPN-DSPGLSBSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for Adenosine A3 receptor expressed in HEK 293 cells by displacing i[125I]-ABMECA
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.37, ALogP 0.31, HBA 10, HBD 4, PSA 155.8, QED 0.42
Compound (SMILES): CONc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HRMXJUIHGIGGQA-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for Adenosine A3 receptor expressed in HEK 293 cells by displacing i[125I]-ABMECA
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 342.27, ALogP -1.68, HBA 12, HBD 4, PSA 177.92, QED 0.36
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): Nc1nc(C#CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ACTXLGWFGGOOKX-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 373.41, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(C#CCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DMSPOLNMPCSGKG-AEVYOOLXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.42, ALogP 0, HBA 9, HBD 4, PSA 139.54, QED 0.45
Compound (SMILES): Nc1cc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PUPNADBYINJVTB-MGUDNFKCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM 241385
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.25, ALogP -1.47, HBA 10, HBD 4, PSA 169.79, QED 0.39
Compound (SMILES): Nc1nc(C#CCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RAKQWSWNXGBPTL-ZRFIDHNTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 321.29, ALogP -2.64, HBA 10, HBD 5, PSA 159.77, QED 0.37
Compound (SMILES): Nc1nc(C#CC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RKZIPCGIVSAJHA-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.39, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YARMLJBLGAQULU-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against high affinity component of adenosine A1 receptors from rat brain membranes using [3H]DPCPX
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 361.4, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FIZRNRNEIRBGSK-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenylate cyclase via Adenosine A1 receptor in rat fat cell membranes
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.4, ALogP -0.68, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LZDOYNUYPGJBBG-PMXXHBEXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against low affinity component of adenosine A1 receptors from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 333.35, ALogP -0.83, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: BFAZOYNYIUQLKY-BPGGGUHBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.35, ALogP 0.01, HBA 8, HBD 4, PSA 112.66, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HBIOOKQCPKDFHZ-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LFOKMAPKIRXQRJ-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 341.76, ALogP -0.33, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MGEBVSZZNFOIRB-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 393.14, ALogP -1.38, HBA 9, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JVHSBTAABOVDGN-QYVSTXNMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.78, ALogP 0.06, HBA 9, HBD 4, PSA 125.55, QED 0.57