lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CSCCF)[C@@H](O)[C@H]1O
InChIKey: OYMAPKKTJSEOTI-PUXKXDTASA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: The inhibitory constant(Ki) for MTA phosphorylase activity was determined by using a mouse liver enzyme preparation
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 329.36, ALogP -0.27, HBA 9, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): CCCCCCC#Cc1nc(O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DBHBIZXIRLVAKZ-HETNKJQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 376.41, ALogP 0.47, HBA 9, HBD 4, PSA 133.75, QED 0.42
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4c5ccccc5CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QKVJNSCEBMJEIJ-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.53, ALogP 1.78, HBA 9, HBD 4, PSA 125.55, QED 0.35
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KPHZIZQRBICTDT-ODZZBHCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.51, ALogP 2.05, HBA 9, HBD 4, PSA 125.55, QED 0.35
Compound (SMILES): CCCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCC)c1=O
InChIKey: OJYWZHYTEZNOMD-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.5, ALogP 0.35, HBA 10, HBD 3, PSA 131.74, QED 0.47
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: GQOMSVTXZFYGHP-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.5, ALogP -0.33, HBA 10, HBD 2, PSA 131.82, QED 0.58
Compound (SMILES): CCCCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O
InChIKey: JGOAVWGPNCDCCZ-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 479.58, ALogP 0.89, HBA 10, HBD 3, PSA 140.61, QED 0.38
Compound (SMILES): Nc1ccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I
InChIKey: REGZQZHKIFOMRK-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.28, ALogP 0.24, HBA 10, HBD 5, PSA 151.57, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C#CI)[C@@H](O)[C@H]1O
InChIKey: SLDOTDVQNFUCHQ-YNJARDAQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Kinetic constant calculated from the pseudo-first-order rate constant(k app) for S-adenosyl-homocysteine hydrolase inactivation
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.14, ALogP -0.58, HBA 8, HBD 3, PSA 119.31, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C#CCl)[C@@H](O)[C@H]1O
InChIKey: LBTQNQQGWSHEON-YNJARDAQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Kinetic constant calculated from the pseudo-first-order rate constant(k app) for S-adenosyl-homocysteine hydrolase inactivation
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.69, ALogP -0.77, HBA 8, HBD 3, PSA 119.31, QED 0.59
Compound (SMILES): CC(=O)N(c1ccc(CC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZGFSOVFPNCKQSI-SOHGYHBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 618.65, ALogP -0.08, HBA 12, HBD 6, PSA 218.05, QED 0.13
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: ZOVISKJCTXUXIV-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.5, ALogP -0.28, HBA 10, HBD 3, PSA 140.61, QED 0.49
Compound (SMILES): CCCC/C=C\c1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UWLLGYMGKGHTKE-VNQJOJJRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O
InChIKey: DVAYXRDQFWKYQL-GWRCBPMCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 452.55, ALogP 1.13, HBA 10, HBD 3, PSA 131.74, QED 0.41
Compound (SMILES): COc1nc2c(c(=O)n(C)c(=O)n2C)n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BSVUMWYISNZPDL-YNJARDAQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125]AB-MECA binding in membranes of CHO cells stably transfected with the rat A3-cDNA
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 342.31, ALogP -2.95, HBA 11, HBD 3, PSA 140.97, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCC/N=C(\S)Nc5ccc(N=C=S)cc5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FTAPSPXPTGWVGV-HMBWOLLMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 733.88, ALogP 2, HBA 14, HBD 8, PSA 226.29, QED 0.03
Compound (SMILES): CC(C)OC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ILHYRCQZCNEJHZ-NYWHPJDJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.31, ALogP -1.02, HBA 10, HBD 3, PSA 145.61, QED 0.6
Compound (SMILES): CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JHIMHVBCQIZHLQ-VTRSQVMYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 351.41, ALogP 0.14, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: OQPLGCWKNRTQLV-USDBNLMRSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 356.34, ALogP -0.33, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CC(C)COC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BGTGZIKVEGWAQB-LWRDODDLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.34, ALogP -0.77, HBA 10, HBD 3, PSA 145.61, QED 0.61
Compound (SMILES): CCCCOC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QYWOCBLQFXTDKN-LWRDODDLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.34, ALogP -0.63, HBA 10, HBD 3, PSA 145.61, QED 0.48
Compound (SMILES): OCCCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AFTUQDRYZGNMJC-RJNFYWFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.33, ALogP -1.77, HBA 10, HBD 5, PSA 145.78, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O
InChIKey: QVJYWLRRZPETNA-YNJARDAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.28, ALogP -2.95, HBA 10, HBD 3, PSA 131.74, QED 0.54
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](CNS(C)(=O)=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: CYGQADSBOYTINV-NVONZOAYSA-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 > 472 nM (pChEMBL 6.326000213623047)
Descriptors: MW 424.48, ALogP -0.88, HBA 10, HBD 4, PSA 165.48, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AGHBSDMIMVOTOO-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.46, ALogP -0.45, HBA 15, HBD 5, PSA 228.51, QED 0.11
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](C/N=C(\S)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: BHVKZSLIKGUWGD-NVONZOAYSA-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 > 472 nM (pChEMBL 6.326000213623047)
Descriptors: MW 419.51, ALogP 0.07, HBA 9, HBD 5, PSA 143.7, QED 0.15
Compound (SMILES): Cc1cn(C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: ICNVHYMOPOJSOC-OCTHWRMKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.66
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn(C3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: NRTWYBQABJFHET-BORQHUKESA-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 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 374.4, ALogP -0.68, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: NGVYRIMOEHAVKQ-NGHMWODESA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibitory concentration required against Fucosyltransferase 6
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 803.66, ALogP 2.05, HBA 18, HBD 7, PSA 301.64, QED 0.05
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCCC(=O)NC5=CC6C(=O)c7ccccc7C(=O)C6C=C5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: UBWDXEGVJSNNTA-NUDHWOQMSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibitory concentration required against Fucosyltransferase 6
Measurement: IC50 = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 831.63, ALogP 0.83, HBA 20, HBD 7, PSA 335.78, QED 0.06
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDCSNCJRLBNEKL-SHYKTDFTSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibitory concentration required against Fucosyltransferase 6
Measurement: IC50 = 1618 nM (pChEMBL 5.789999961853027)
Descriptors: MW 761.58, ALogP 0.88, HBA 18, HBD 7, PSA 301.64, QED 0.07
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AJASMUGOIFKXOZ-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CC(C)C[C@H](CO)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IFXXETIETNTLBL-RXORQQCGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 367.41, ALogP -0.74, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(NS(=O)(=O)c5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CYIFVQMMHGFZCJ-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 587.58, ALogP 0.32, HBA 13, HBD 6, PSA 235.72, QED 0.16
Compound (SMILES): CCCOc1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: ALQXBWHXWIDDKS-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 485.5, ALogP 1.01, HBA 10, HBD 5, PSA 172.75, QED 0.31
Compound (SMILES): OC[C@@H](Cc1ccccc1)Nc1nc(I)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MAEGRIICEOKVOO-TWNDCJQTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 527.32, ALogP 0.06, HBA 10, HBD 5, PSA 145.78, QED 0.21
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NN4CCOCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QIMDBNDNGFTJLA-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 352.35, ALogP -1.9, HBA 11, HBD 4, PSA 138.02, QED 0.49
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NN4CCCCC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: LXHOSGMPFDCRKI-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 476.28, ALogP -0.14, HBA 10, HBD 4, PSA 128.79, QED 0.35
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPNRHMKJJKJRCL-JOXGBPAOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.87, ALogP 0.11, HBA 10, HBD 5, PSA 145.78, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWGYEMOAIDUCGV-MQFZPSJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor of rat cerebral cortex membrane using [3H]CHA
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 668.82, ALogP 2.53, HBA 12, HBD 5, PSA 183.83, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JEXFNNUDLKOIMC-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.57, ALogP 1.11, HBA 15, HBD 5, PSA 228.51, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUIHHSFSJCVDHT-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.51, ALogP 0.33, HBA 15, HBD 5, PSA 228.51, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAZHRVUTEATTIV-MGLHCMEQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex
Measurement: Ki = 3476 nM (pChEMBL 5.460000038146973)
Descriptors: MW 598.62, ALogP 1.89, HBA 15, HBD 5, PSA 228.51, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZRVXKIGWMZOKNP-HJMQJNHMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 626.67, ALogP 2.67, HBA 15, HBD 5, PSA 228.51, QED 0.06
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCC(=O)NCc5cccc6ccccc56)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: DNUNOKHUNRQYPM-MRAMLHFRSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibitory concentration required against Fucosyltransferase 6
Measurement: IC50 = 3338 nM (pChEMBL 5.480000019073486)
Descriptors: MW 735.54, ALogP 0.64, HBA 18, HBD 7, PSA 301.64, QED 0.08
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1nc(I)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MAEGRIICEOKVOO-JOXGBPAOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.32, ALogP 0.06, HBA 10, HBD 5, PSA 145.78, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](/C(Br)=C\Br)[C@@H](O)[C@H]1O
InChIKey: OBQVXHUDZXGPIH-KMADMOBVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: The kinetic constant for inhibition of S-adenosyl-homocysteine hydrolase by the compound
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 421.05, ALogP 0.66, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPNRHMKJJKJRCL-TWNDCJQTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.87, ALogP 0.11, HBA 10, HBD 5, PSA 145.78, QED 0.33
Compound (SMILES): CC(C)C[C@@H](CO)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IFXXETIETNTLBL-NZSBSDKHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.41, ALogP -0.74, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NN4CCOCC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: YJULCAKUOSHTTO-RJNFYWFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 478.25, ALogP -1.3, HBA 11, HBD 4, PSA 138.02, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](/C=C(/F)Br)[C@@H](O)[C@H]1O
InChIKey: FQGCLFWAACZLII-ANENWIOESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: The kinetic constant for inhibition of S-adenosyl-homocysteine hydrolase by the compound
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.14, ALogP 0.23, HBA 8, HBD 3, PSA 119.31, QED 0.7
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GHVSKPLCDJFXKE-SJRXCUDTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor of rat cerebral cortex membrane using [3H]CHA
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 724.93, ALogP 4.09, HBA 12, HBD 5, PSA 183.83, QED 0.08
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
InChIKey: BPTYAJAIOKEOCT-HXFPNWOQSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibitory concentration required against Fucosyltransferase 6
Measurement: IC50 = 3957 nM (pChEMBL 5.400000095367432)
Descriptors: MW 789.64, ALogP 1.66, HBA 18, HBD 7, PSA 301.64, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KOGCCAVKYNHTGW-IQIGHWHNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor of rat cerebral cortex membrane using [3H]CHA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 598.69, ALogP 0.58, HBA 12, HBD 5, PSA 183.83, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXKGEFIRDVVGKW-HJMQJNHMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor of rat cerebral cortex membrane using [3H]CHA
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 612.71, ALogP 0.97, HBA 12, HBD 5, PSA 183.83, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DJXCSFITSMYHGG-YWVZPYGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor of rat cerebral cortex membrane using [3H]CHA
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 696.87, ALogP 3.31, HBA 12, HBD 5, PSA 183.83, QED 0.1
Compound (SMILES): Nc1ccn(C2O[C@H](COP(=O)([O-])N[C@@H](c3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: XOTNZQATBKLNQV-BTUPATHXSA-K
Target: Alpha-N-acetylgalactosaminide alpha-2,6-sialyltransferase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64686
Assay: Inhibition of alpha-(2-6)-Sialyltransferase from rat liver
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 492.32, ALogP -0.97, HBA 10, HBD 7, PSA 226.69, QED 0.22
Compound (SMILES): C[C@H]1OC(n2nc(C(=N)N)nc2N)[C@H](O)[C@@H]1O
InChIKey: IFDCMBFKECZASX-APPIBIFESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against purine nucleoside phosphorylase (PNPase )
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.24, ALogP -2.22, HBA 8, HBD 5, PSA 156.29, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJDPJPUVKHWZHU-FUFUOGOSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor of rat cerebral cortex membrane using [3H]CHA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 640.77, ALogP 1.75, HBA 12, HBD 5, PSA 183.83, QED 0.13
Compound (SMILES): CCNc1nc(C#Cc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OVWITDYOKXEQLX-WLEDDMDJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.42, ALogP 0.27, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): C[C@H]1OC(n2cnc(C(=N)N)n2)[C@H](O)[C@@H]1O
InChIKey: WANUDLKWDMLBKQ-SHXFMUIJSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against purine nucleoside phosphorylase (PNPase )
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.22, ALogP -1.8, HBA 7, HBD 4, PSA 130.27, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BZFGDXJGWSIYQP-RMXRYUSWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.14, ALogP -1.38, HBA 9, HBD 4, PSA 139.54, QED 0.46
Compound (SMILES): NC(=O)c1ncn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(CC1=NC2C(=O)NC(N)=NC2C=C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: CSRHKEPQMMBPFZ-LXFWUPRUSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity towards AICAR formyltransferase
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 817.66, ALogP -3, HBA 16, HBD 10, PSA 381.21, QED 0.06
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1OC[C@](O)(CO)[C@H]1O
InChIKey: WYLHTAQUJZGYPC-XUTSAKCOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](/C=C/F)[C@@H](O)[C@H]1O
InChIKey: BQFMFVMXUGTLFQ-FWRROQEFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.25, ALogP -0.49, HBA 8, HBD 3, PSA 119.31, QED 0.68
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SUFRPGTWZQQKIL-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- (R)-P1A binding to adenosine A1 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.79, ALogP 0.83, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): CSC[C@H]1OC(n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XCTRQRHFHPLBKD-MPCWCVPMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.52, ALogP 1.85, HBA 9, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: DUVUQYFYWUDDPW-UKDPARRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 399.41, ALogP -0.23, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIKey: BAEHESBBPXNPGW-RMXRYUSWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.59, ALogP -0.13, HBA 8, HBD 3, PSA 119.31, QED 0.47
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIKey: RFSPFAGKJHMAJN-OTWPHILTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.87, ALogP 1.73, HBA 8, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): C[C@H]1OC(n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VKPXTCPZJAYKOY-RMXRYUSWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.14, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.58
Compound (SMILES): NC[C@H]1OC(n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BOMYTWZKRUOTPD-RMXRYUSWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.16, ALogP -1.41, HBA 9, HBD 4, PSA 145.33, QED 0.46
Compound (SMILES): [N-]=[N+]=NC[C@H]1OC(n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RLXPVMPOXCZAOL-RMXRYUSWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.16, ALogP -0.06, HBA 9, HBD 3, PSA 168.07, QED 0.27
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: BOZPDAHEDOGGOU-SHQIVCLASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1O[C@H](CF)[C@@H](O)[C@H]1O
InChIKey: IMJPAOAGQBDOMO-RMXRYUSWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.13, ALogP -0.4, HBA 8, HBD 3, PSA 119.31, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](/C=C/I)[C@@H](O)[C@H]1O
InChIKey: WZSUKZPKGHIVJW-FWRROQEFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.15, ALogP -0.02, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XLXMMJNGSPQGHU-IKYDMHQPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 688.4, ALogP 0.61, HBA 17, HBD 7, PSA 322.27, QED 0.04
Compound (SMILES): O[C@@H]1[C@@H](CSc2ccccc2F)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: XFBWHONCPLPUJK-VFVMOEFCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.49, ALogP 1.58, HBA 10, HBD 3, PSA 114.55, QED 0.48
Compound (SMILES): CC/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: GIIMDTONNDYKSE-YIMBWITCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.34, ALogP -1.17, HBA 11, HBD 5, PSA 163.93, QED 0.33
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I
InChIKey: MPIIQNVLVJWSSQ-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.31, ALogP 0.28, HBA 10, HBD 5, PSA 151.57, QED 0.23
Compound (SMILES): Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FNLQRMZCHRPOBQ-IKYDMHQPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 528.44, ALogP 0.38, HBA 13, HBD 5, PSA 229.21, QED 0.08
Compound (SMILES): CCCCCCSc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XQBNYWRZZXSFQQ-FJFSNTMWSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 623.41, ALogP 1.04, HBA 15, HBD 7, PSA 279.13, QED 0.07
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ROYJKVPBJVNHCQ-KBZQBMJYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 6275 nM (pChEMBL 5.199999809265137)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): CCCCCCSc1nc(N)c2ncn(C3O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+]
InChIKey: KLZDSYVLTCMEKG-BDXCFMAUSA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.52, ALogP 0.93, HBA 11, HBD 5, PSA 169, QED 0.14
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](OC(C)=O)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: MRTZWLWZFJCUDS-JWISNHSZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.45, ALogP 0.1, HBA 11, HBD 2, PSA 137.81, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C#CBr)[C@@H](O)[C@H]1O
InChIKey: VVLGLSZQEHAISI-YNJARDAQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Kinetic constant calculated from the pseudo-first-order rate constant(k app) for S-adenosyl-homocysteine hydrolase inactivation
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.14, ALogP -0.62, HBA 8, HBD 3, PSA 119.31, QED 0.59
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O
InChIKey: XOWSUZTZJZESHK-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.46, ALogP -0.18, HBA 10, HBD 3, PSA 131.74, QED 0.47
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: FOUQIXNUUYCGAU-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 423.47, ALogP -0.67, HBA 10, HBD 3, PSA 140.61, QED 0.51
Compound (SMILES): O[C@@H]1[C@@H](COc2ccccc2F)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: QBYBDGUWZNPYIU-AASSVHAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.42, ALogP 0.86, HBA 10, HBD 3, PSA 123.78, QED 0.52
Compound (SMILES): CNc1cc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KNVYCABMZATMJX-FONFQAKJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 314.73, ALogP -0.26, HBA 8, HBD 4, PSA 112.66, QED 0.58
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: WBRDCDOOPKSAOQ-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.44, ALogP -0.43, HBA 10, HBD 3, PSA 131.74, QED 0.55
Compound (SMILES): CCCCn1c(=O)n(C(=O)c2ccccc2)c(=O)c2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CHXCLYZHVOMNFT-XZHXJBAPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 444.44, ALogP -0.54, HBA 11, HBD 3, PSA 148.81, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCC)c1=O
InChIKey: KVOVXTNYWRLQGE-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement of specific [3H]PIA in rat brain membranes of A1 receptor
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP -1.21, HBA 10, HBD 3, PSA 131.74, QED 0.58
Compound (SMILES): Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SJMVCDOAQMYAKZ-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.48, ALogP 0.81, HBA 10, HBD 4, PSA 148.77, QED 0.36
Compound (SMILES): CCC(CC)COc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NTYPVNGUVMSVFV-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.41, ALogP -0.17, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccc(CC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FYOIUZCREGUNRZ-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 509.52, ALogP -1.07, HBA 11, HBD 6, PSA 197.74, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MYAYQWJSZQGEAN-LPTUKRJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.51, ALogP -0.31, HBA 11, HBD 4, PSA 174.71, QED 0.42
Compound (SMILES): Cc1cccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XJKXWQWDRJJFSJ-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): Cc1ccccc1CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: GSAWFLPNQAJEAY-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): CCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: COQHOBWLVLQVTK-WHXREITPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.35, ALogP -0.64, HBA 9, HBD 4, PSA 139.54, QED 0.57
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(CO)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BIZJLESAYXWLFO-LPTUKRJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 434.5, ALogP -0.5, HBA 10, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CCCCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HSCDJYUJIKPWKV-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.38, ALogP -0.41, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GCHOQLCPANZXCE-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.34, ALogP -0.19, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): Nc1nc(OCCC2CCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DWDZRGBQUYLPRC-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.42, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): CC[C@H](COc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: USLJMXLGCOTUAZ-OTWPHILTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(C(=O)O)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: NGIPWYMHJOWWDB-BVCCDACTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.48, ALogP -0.4, HBA 10, HBD 5, PSA 185.71, QED 0.39
Compound (SMILES): CCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BOHZYKDFAJFENY-PUXKXDTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.33, ALogP -1.19, HBA 10, HBD 4, PSA 148.77, QED 0.53
Compound (SMILES): COc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1OC
InChIKey: MWGCPRBVVATXOT-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.45, ALogP -0.34, HBA 12, HBD 4, PSA 167.23, QED 0.36
Compound (SMILES): CCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZPQXPWPLGNNODE-RHYXXNLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 309.33, ALogP -1.03, HBA 9, HBD 4, PSA 139.54, QED 0.56
Compound (SMILES): COc1cc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC
InChIKey: WEPUZIQJMHMFOF-XZHXJBAPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.47, ALogP -0.33, HBA 13, HBD 4, PSA 176.46, QED 0.32
Compound (SMILES): Nc1nc(OCCc2ccccc2Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YQJOQMNSXDWHBK-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FUODJAMHKWCPRT-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.37, ALogP -0.4, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): CCOCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KFHNNYVUTJMSFH-JTWWZTCWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.38, ALogP -1.01, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(CC4CCC(COC(C)=O)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SUEHHUUEAGZQKW-QESAYZNISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.53, ALogP 0.08, HBA 11, HBD 4, PSA 174.71, QED 0.4
Compound (SMILES): Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MBGQRXQQNDVPAT-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: VHIOSLZQMMZIMG-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.49, ALogP -0.69, HBA 10, HBD 5, PSA 160.44, QED 0.19
Compound (SMILES): CCCOCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AOLLQMMHJAYASQ-WHXREITPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 339.35, ALogP -1.05, HBA 10, HBD 4, PSA 148.77, QED 0.48