lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
InChIKey: VGGVUPJLXJREPN-LDOMCPGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: IUBHLRLKTQMDFJ-ZWAFISQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 642.72, ALogP 9.59, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: UBRLVJXYHRSFDD-QRZWKYBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 608.27, ALogP 8.94, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C
InChIKey: ODBHOLKTMJCQDG-RRQPKOPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 526.58, ALogP 0.77, HBA 11, HBD 2, PSA 154.89, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: SFXKNCWAEJLTOL-NUWAEBNJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: FTGXNJJEROSIGH-UCHLLNTJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.76, ALogP 2.56, HBA 9, HBD 1, PSA 158.62, QED 0.56
Compound (SMILES): CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: PAARPNZJZZBXBY-ZLPQYYEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.63, ALogP 4.89, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)CCc2ccccc2)C1C5
InChIKey: ZKVYRXMIRABJJO-DOSVXBPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 505.62, ALogP 4.55, HBA 4, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BBDHNYKAQBEFTI-MPIJUEPZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 552.81, ALogP 3.99, HBA 7, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKOMXGLUQRAPQU-KVFSHQEESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(N)C1C5
InChIKey: WWWFZTYANOYXAV-NHHVUSELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.46, ALogP 2.76, HBA 4, HBD 3, PSA 74.51, QED 0.57
Compound (SMILES): CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: ZLCHACBECUMKAL-SSNGLDLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.56, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCCc2ccccc2)C1C5
InChIKey: YTWJWDDYBVMLGJ-ZCPWPLGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 491.64, ALogP 5.02, HBA 4, HBD 3, PSA 60.52, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)C1C5
InChIKey: KZCZLNDSDZJRFZ-LILGDFOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 491.59, ALogP 4.16, HBA 4, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)C1C5
InChIKey: PPEVMLHWEDYTPY-MZIILFHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 476.62, ALogP 6.07, HBA 3, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: LQSPBMZMOPAOOK-UKRMFAJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.57, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)C1C5
InChIKey: ORZIUHFLZJAQAE-XJHIRHBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 477.61, ALogP 4.63, HBA 4, HBD 3, PSA 60.52, QED 0.4
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: KNIJPQOCIDQTJR-DYZJZLFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.51, ALogP 3.41, HBA 4, HBD 3, PSA 60.52, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: DSRMUJPYUHDISF-DNNBLBMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A1 receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.4, ALogP 0.79, HBA 8, HBD 4, PSA 112.66, QED 0.65
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-NHOKMAFPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: YBZHWDBTBCHQTH-XKVFNRALSA-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZQSTWOIIMKNFPE-DSPGLSBSSA-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 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.82, ALogP 1.05, HBA 8, HBD 4, PSA 112.66, QED 0.6
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A1 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 300.7, ALogP -0.72, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NO)ccnc32)[C@H](O)[C@@H]1O
InChIKey: OMVJORAYQIJNSS-PNHWDRBUSA-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 = 10000 nM (pChEMBL 5)
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 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 = 604 nM (pChEMBL 6.21999979019165)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A1 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 73100 nM (pChEMBL 4.139999866485596)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1030.24
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 870.29, ALogP -4.07, HBA 23, HBD 11, PSA 450.98, QED 0.07
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNQVVNSRYWTXJV-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane incubated for 60 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.41
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
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)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: FAGCJFVAXVJDMA-XDPNNTCOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=S)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: VDMYFJSNWLHESM-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 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 = 188 nM (pChEMBL 6.730000019073486)
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: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
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 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 = 137 nM (pChEMBL 6.860000133514404)
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 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 = 8.78 nM (pChEMBL 8.0600004196167)
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 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 = 17.5 nM (pChEMBL 7.760000228881836)
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 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 = 647 nM (pChEMBL 6.190000057220459)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 86.4 nM (pChEMBL 7.059999942779541)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.37, ALogP -1.04, HBA 9, HBD 4, PSA 131.34, QED 0.52
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 presence of 1 mM of GTP
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
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 presence of 1 mM of GTP
Measurement: Ki = 6946 nM (pChEMBL 5.159999847412109)
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: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.46, ALogP 0.61, HBA 10, HBD 5, PSA 137.58, QED 0.46
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 179 nM (pChEMBL 6.75)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 443.42, ALogP -0.48, HBA 12, HBD 6, PSA 205.39, QED 0.21
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 459.42, ALogP 0.04, HBA 12, HBD 6, PSA 214.62, QED 0.21
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.5, ALogP 2, HBA 12, HBD 6, PSA 191.4, QED 0.16
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human Adenosine A3 receptor using [125 I]-IABMECA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.36, ALogP 0.44, HBA 11, HBD 4, PSA 164.26, QED 0.48
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
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 presence of GTP.
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 14500 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 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 = 11500 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 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 = 1480 nM (pChEMBL 5.829999923706055)
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 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 = 720 nM (pChEMBL 6.139999866485596)
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 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 = 3110 nM (pChEMBL 5.510000228881836)
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 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 = 16400 nM (pChEMBL 4.789999961853027)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 531.74, ALogP 1.96, HBA 9, HBD 3, PSA 114.55, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UBRRRMDHTZACMR-NVQRDWNXSA-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 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.43
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor in rat brain membranes using [3H]CGS-21680 
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 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 = 222 nM (pChEMBL 6.650000095367432)
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 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 = 9.8 nM (pChEMBL 8.010000228881836)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor in rat brain membranes using [3H]CGS-21680 
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
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 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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.24, ALogP -2.07, HBA 11, HBD 4, PSA 182.68, 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 high affinity component of adenosine A1 receptors from rat brain membranes using [3H]DPCPX
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
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 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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 311.25, ALogP -1.47, HBA 10, HBD 4, PSA 169.79, QED 0.39
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 low affinity component of adenosine A1 receptors from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 1216 nM (pChEMBL 5.920000076293945)
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: Binding affinity against A1 adenosine receptors from rat brain membranes using [3H]CCPA
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
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 adenosine A1 receptors from rat brain membranes using [3H]CCPA
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
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 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 = 6550 nM (pChEMBL 5.179999828338623)
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(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LFOKMAPKIRXQRJ-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 57.3 nM (pChEMBL 7.239999771118164)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
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(NC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NPHATOGXVQXFFX-LHNIVKCTSA-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 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 340.77, ALogP 0.27, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C\CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-COIDWLCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YCPVNMWILFLDCL-QBSSPZKCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.43, ALogP 0.33, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): CCCC/C=C\c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: CGSZRCYBQDADPV-OHNRUJSOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 349.39, ALogP 0.22, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UWLLGYMGKGHTKE-CQKYTEJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: HXBNUMFVVMKQDN-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 392.46, ALogP 0.29, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IJKYHPSTWVHGBB-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 545.77, ALogP 2.35, HBA 9, HBD 3, PSA 114.55, QED 0.31
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BEAMUZQXJYLFAG-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.84, ALogP 1.1, HBA 9, HBD 3, PSA 114.55, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CC2)[C@@H](O)[C@H]1O
InChIKey: USYAPBFQBLYSHA-QYVSTXNMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 307.31, ALogP -0.79, HBA 9, HBD 3, PSA 128.54, QED 0.67
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WBBKLNODPBVNAO-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.39, ALogP 0.45, HBA 9, HBD 3, PSA 114.55, QED 0.71
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MLFJPVLRZZMIIP-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 281.27, ALogP -1.33, HBA 9, HBD 3, PSA 128.54, QED 0.63
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC2CC2)[C@@H](O)[C@H]1O
InChIKey: NISIMUBLAKINBA-WOUKDFQISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.76, ALogP -0.14, HBA 9, HBD 3, PSA 128.54, QED 0.66
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(NS(=O)(=O)c5ccccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQVYUNJWQGINHQ-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 583.59, ALogP 0.42, HBA 12, HBD 6, PSA 222.58, QED 0.17
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QFZYZNWVNVQKTI-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 497.29, ALogP 1.31, HBA 9, HBD 3, PSA 114.55, QED 0.44
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JAFCJPLMSCEKSD-WOUKDFQISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 295.3, ALogP -0.94, HBA 9, HBD 3, PSA 128.54, QED 0.66
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ONEJIJDFNYJRAY-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 315.72, ALogP -0.67, HBA 9, HBD 3, PSA 128.54, QED 0.64
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AWTMTQOYFLGHJN-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.86, ALogP 1.49, HBA 9, HBD 3, PSA 114.55, QED 0.63
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DIRSXCWAEPAXAQ-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.74, ALogP -0.28, HBA 9, HBD 3, PSA 128.54, QED 0.65