lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(O)C(n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@H]1O
InChIKey: CKNNSJGYKWRNEN-CECVVVHYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 315.72, ALogP -0.94, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): Nc1nc(NC2CCCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: SSDHYJXEHNGYSZ-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 364.41, ALogP -0.24, HBA 10, HBD 5, PSA 151.57, QED 0.49
Compound (SMILES): C=CCNC(=O)[C@H]1OC(n2cnc3c(NC(CC)CC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VLURUACXSRDDGN-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.44, ALogP 0.35, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(Nc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JXNOTTMWZSCCPG-CJSNNPAMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.54, ALogP 2.22, HBA 10, HBD 5, PSA 137.58, QED 0.26
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HVBSBIIYYXQMFP-XZSCCTSWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.58, ALogP 2.85, HBA 9, HBD 4, PSA 125.55, QED 0.25
Compound (SMILES): COc1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc(OC)c1OC
InChIKey: MXZYYUQXZHLOSF-UCLGYSFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.46, ALogP 0.21, HBA 12, HBD 4, PSA 170.31, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(CNc2nc(Nc3ccccc3)nc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1
InChIKey: BPNMKPHMQGZYIM-WRCJCCOTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 598.66, ALogP 3.44, HBA 12, HBD 5, PSA 156.04, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OLDGJQBBZSQQPX-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 414.42, ALogP 0.33, HBA 10, HBD 4, PSA 143.65, QED 0.45
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AFGIPPYXJOHAOE-YMYXYURKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.44, ALogP 0.06, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Nc1nc(NC2CCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PYLVODBGSCAFQR-OYBGHCQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 350.38, ALogP -0.63, HBA 10, HBD 5, PSA 151.57, QED 0.49
Compound (SMILES): CC(C)(CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: XZOAORCZMOWSAB-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 399.45, ALogP 0.83, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QKWLGZVPQPQDCJ-BEBASYGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.48, ALogP 1.79, HBA 10, HBD 5, PSA 137.58, QED 0.29
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HXAFMULMJMMWEU-BEBASYGKSA-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 421.46, ALogP 1.25, HBA 9, HBD 4, PSA 125.55, QED 0.37
Compound (SMILES): CC(O)CNc1nc(Nc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CKNFZTVCGZNCMH-YMYXYURKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.44, ALogP -0.03, HBA 11, HBD 6, PSA 157.81, QED 0.31
Compound (SMILES): Nc1nc(NCC2c3ccccc3-c3ccccc32)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: GEPIZLZKSWYIRT-PSBUXNCMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 460.49, ALogP 1.24, HBA 10, HBD 5, PSA 151.57, QED 0.3
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)N(CC)CC)[C@@H](O)[C@H]1O
InChIKey: HCAQPSJUUGBXOI-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.49, ALogP 0.91, HBA 9, HBD 3, PSA 125.63, QED 0.59
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NN4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: JVWMKDJZHYUIDI-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.47, ALogP 0.6, HBA 11, HBD 5, PSA 140.82, QED 0.38
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: KYOZXNLNQXFXES-USDBNLMRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.41, ALogP -0.21, HBA 9, HBD 4, PSA 134.42, QED 0.55
Compound (SMILES): Cc1c([C@@H](C)O)ncn1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VMPSPVJCVIVEIK-UNNZIRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Ability to inhibit the deamination of adenosine by calf intestine adenosine deaminase
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 258.27, ALogP -1.14, HBA 7, HBD 4, PSA 107.97, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(CC)CC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KDKRQJIYAKIOMH-BORQHUKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 378.43, ALogP 0.18, HBA 9, HBD 4, PSA 134.42, QED 0.54
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SDLNQOFCPYOYLC-GWRCBPMCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.56, ALogP 2.33, HBA 10, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCc4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZQMZXBHWVOHWIF-ODZZBHCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.56, ALogP 1.75, HBA 10, HBD 5, PSA 137.58, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(NC2CCCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DCPXXCCKQYLVLK-GWRCBPMCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.55, ALogP 1.02, HBA 11, HBD 4, PSA 159.69, QED 0.37
Compound (SMILES): NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-TXDDJGQJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGPNUJPPWHGSPB-LBXNUOQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.33, ALogP -1.38, HBA 9, HBD 4, PSA 134.42, QED 0.54
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UTTUJAQDFZEXAM-ODZZBHCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.52, ALogP 2.07, HBA 9, HBD 4, PSA 125.55, QED 0.31
Compound (SMILES): O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)CC3=CC(O)C(O)C(CO)O3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QPKXYGVIVBDPHQ-WEDSKWJTSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P08037
Assay: Inhibition constant of compound was tested against Beta-galactosyltransferase from bovine milk
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 546.32, ALogP -3.53, HBA 14, HBD 8, PSA 267.53, QED 0.14
Compound (SMILES): CN(C)c1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: FYBIHTIDCZIHLB-IYVNBVMVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 309.28, ALogP -1.4, HBA 9, HBD 3, PSA 133.83, QED 0.63
Compound (SMILES): CNc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: BLPCCSSZBHDYBS-BARHVTBZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 295.25, ALogP -1.43, HBA 9, HBD 4, PSA 142.62, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCCc4cc(OC)c(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UJFIVTQOLMYPIF-UGNBCSPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.53, ALogP 0.26, HBA 12, HBD 4, PSA 162.11, QED 0.3
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: CLBHMSACXZWALZ-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain A1 adenosine receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.44, ALogP 0.32, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C=C(Br)Br)[C@@H](O)[C@H]1O
InChIKey: OMVJOQTWOUXKJW-DXNVRMHDSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.05, ALogP 0.66, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: SJVQSCPDBPXBLP-JSIFYMHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 351.36, ALogP 0.13, HBA 9, HBD 4, PSA 142.62, QED 0.57
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: BLAIZXRDUIBTST-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 440.5, ALogP 1.36, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): CCC(CC)NC(=O)[C@H]1OC(n2cnc3c(NC(CC)CC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JCHJSTVCKTTZAG-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.51, ALogP 1.35, HBA 9, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: AZRMTKCPVIAZLZ-BORQHUKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.43, ALogP 0.13, HBA 9, HBD 3, PSA 125.63, QED 0.65
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC(C)C)[C@@H](O)[C@H]1O
InChIKey: WPNYHTHRKZZXST-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain A1 adenosine receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.46, ALogP 0.57, HBA 9, HBD 4, PSA 134.42, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VGKJEHDAXDUCQI-JDSSLJPYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP -1.35, HBA 9, HBD 3, PSA 125.63, QED 0.63
Compound (SMILES): CC(O)CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GXWPMYGRBGMOLK-PQGVVGMGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.33, ALogP -1.77, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZLCOZSQRGIVSFD-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.42, ALogP 0.76, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: VFZJMOMLQDKESF-IRDNFDILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 555.66, ALogP 3.83, HBA 10, HBD 4, PSA 125.55, QED 0.2
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(Sc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AJBOLQJJHZZFHE-CJSNNPAMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.59, ALogP 2.63, HBA 10, HBD 4, PSA 125.55, QED 0.27
Compound (SMILES): Nc1nc(S(=O)(=O)c2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XXABJEPVVSRKKB-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 407.41, ALogP -1.15, HBA 11, HBD 4, PSA 173.68, QED 0.39
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CC5CCC4C5)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: VKGXZNCUSVFYLW-ISPSLURPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 452.52, ALogP 1.78, HBA 10, HBD 5, PSA 137.58, QED 0.38
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OBIGJKQYTBWBCG-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 515.6, ALogP 3.35, HBA 10, HBD 4, PSA 125.55, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KKOVVDNJUPCRKX-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.44, ALogP 0.33, HBA 9, HBD 4, PSA 134.42, QED 0.57
Compound (SMILES): C#C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUULTITVEOMAQD-YNJARDAQSA-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 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 261.24, ALogP -1.34, HBA 8, HBD 3, PSA 119.31, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(NCc2cccc3ccccc23)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XYUUFKKYUGXILX-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 547.59, ALogP 2.04, HBA 11, HBD 4, PSA 159.69, QED 0.22
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: OCCHDTZLVAQBNC-IVMGVGPUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.35, ALogP 0.28, HBA 10, HBD 4, PSA 151.85, QED 0.48
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: MLUKUGWIZSNCTC-LAQKVYDXSA-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WYCWBDKQPDPEEL-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 426.48, ALogP 1.54, HBA 10, HBD 5, PSA 137.58, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@@H]2[C@@H](OP(=O)(O)O)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QIMYZCOBXCITIG-IDGPKWJESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound concentration which displaces 50% of [125I]-labeled 2-5A probe bound to RNase L from rabbit reticulocyte lysate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 991.62, ALogP -3.54, HBA 30, HBD 11, PSA 495.75, QED 0.04
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYGLBHYURDADCA-IRDNFDILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 523.59, ALogP 2.88, HBA 9, HBD 4, PSA 125.55, QED 0.23
Compound (SMILES): O=c1ccn(C2O[C@H](COP(=O)(O)CP(=O)(O)OC3OC(O)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YXDPDZXUCYFTSS-PAMMDAJRSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P08037
Assay: Inhibition constant of compound was tested against Beta-galactosyltransferase from bovine milk
Measurement: Ki = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 550.3, ALogP -4.73, HBA 15, HBD 9, PSA 287.76, QED 0.14
Compound (SMILES): CC(CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIKey: CTKGLULWNDCXGV-BPOYXTRHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.52, ALogP 1.86, HBA 9, HBD 4, PSA 125.55, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2c(C)cccc2C)c1
InChIKey: ZMSRDWKOLYKMNO-SHYKTDFTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.6, ALogP 2.32, HBA 11, HBD 4, PSA 144.01, QED 0.25
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1
InChIKey: IMOWESORRYDLBB-GDXCLVGASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.55, ALogP 1.7, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC(c4cccc(Cl)c4)c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IGIQTLNTMYPXFO-BPOYXTRHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 516.39, ALogP 2.99, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4c(Cl)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WMNCWFSRGSZUPP-URFKCJSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 516.39, ALogP 2.99, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: FELJKLQRUSBYKH-ZCOTUCPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 574.64, ALogP 2.29, HBA 11, HBD 4, PSA 152.88, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: KVEQFIMEHSNUEQ-PMJLDSSESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.52, ALogP 1.67, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: SJMVCDOAQMYAKZ-YQASGENESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.48, ALogP 0.81, HBA 10, HBD 4, PSA 148.77, QED 0.36
Compound (SMILES): CCOC(=O)CNC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: HJUPYJIJBHZBNW-IBBXYBPXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.49, ALogP -0.6, HBA 12, HBD 5, PSA 180.95, QED 0.24
Compound (SMILES): COc1cccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1
InChIKey: YCDNJIDZVJCANU-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WIIGAKDAGVCDKY-DEUHNHRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 544.49, ALogP 2.38, HBA 10, HBD 5, PSA 154.65, QED 0.24
Compound (SMILES): O=C(CCc1ccc(O)cc1)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: NUIPMVZTXMHORC-IIYHTWCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 724.78, ALogP 1.48, HBA 13, HBD 8, PSA 233.08, QED 0.07
Compound (SMILES): CNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: RXVYRCSRPYFBTC-QFVWJIRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 547.57, ALogP 0.65, HBA 11, HBD 6, PSA 183.75, QED 0.17
Compound (SMILES): Cc1cccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1
InChIKey: XJKXWQWDRJJFSJ-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): Nc1nc(OCCc2cccc3ccccc23)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: YYSHRNQNOWOELU-PIJSLZJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: PUMWNSBPFMGMBF-QFVWJIRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.56, ALogP 1.08, HBA 12, HBD 5, PSA 180.95, QED 0.19
Compound (SMILES): Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: NCYHIILDKSQWGE-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 357.37, ALogP 0.49, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): COC(=O)C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NC(=O)C(F)(F)F
InChIKey: ZMEBBCYCERSHRM-BOSTTZRDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 673.61, ALogP 1.13, HBA 13, HBD 6, PSA 210.05, QED 0.12
Compound (SMILES): O=C(O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: GDUNTDCJAUFXGG-HETNKJQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.38, ALogP -0.19, HBA 10, HBD 5, PSA 162.85, QED 0.37
Compound (SMILES): Nc1nc(OCCC(=O)[C@H]2CC3CCC2C3)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VFVURJHKVWWKDA-CBTMBNMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.47, ALogP -0.21, HBA 11, HBD 4, PSA 165.84, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: GSNAEQKSRSPWCT-PMJLDSSESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 490.52, ALogP 1.67, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): Nc1nc(OCCc2ccsc2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: OISMCBJDQAPTCF-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): CC(=O)NC(C(=O)NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(C)(C)SN=O
InChIKey: YRUGEWUXJJGJNW-ZIKOOAHOSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.5, ALogP -1.16, HBA 13, HBD 5, PSA 206.94, QED 0.23
Compound (SMILES): Nc1nc(OCCc2cccs2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: BVOKQKZIUWGDTK-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1
InChIKey: SRWUHMQKNPGXOP-QAYVNIIMSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: ZNSFGKYGFPLOOO-QIUQCGNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 802.91, ALogP 0.86, HBA 14, HBD 9, PSA 253.98, QED 0.05
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: GCHOQLCPANZXCE-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 359.34, ALogP -0.19, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: MBGQRXQQNDVPAT-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): CC(=O)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: HSHQRXRAIOYOTC-SOHGYHBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 618.65, ALogP 0.16, HBA 12, HBD 7, PSA 212.85, QED 0.11
Compound (SMILES): Nc1nc(OCCc2ccccc2F)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: HZNIOQJYVBRCCU-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: WJXSIJUIBOTFHQ-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2cccc(F)c2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VJSICGUJMFZSKL-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.39, ALogP -0.22, 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-MSOSYJBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.37, ALogP -0.4, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): Cc1cn(C2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIKey: SMCGKRLPYBTJCR-UWYYGDJSSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 969.36, ALogP -1.64, HBA 25, HBD 11, PSA 482.81, QED 0.06
Compound (SMILES): CNC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: VKWSUNCCYYHASL-USELOVPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.42, ALogP -0.53, HBA 10, HBD 5, PSA 154.65, QED 0.36
Compound (SMILES): Cc1ccccc1CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: GSAWFLPNQAJEAY-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): CNC(=O)CNC(=O)C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NC(=O)OC(C)(C)C
InChIKey: YCGNZRHLIYTBKW-ILQWGMHBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 733.78, ALogP 0.66, HBA 14, HBD 8, PSA 251.18, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1
InChIKey: LGOMUVCCAYMSQF-PMJLDSSESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.52, ALogP 1.67, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): NNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: FIRBKXKMRHALTH-LDEFLUHMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 548.56, ALogP -0.1, HBA 12, HBD 7, PSA 209.77, QED 0.08
Compound (SMILES): COc1ccccc1CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: RYEOFHXGYIYOHY-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): Nc1nc(OCCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: AXQPZHZXHWEFFP-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.47, ALogP 0.76, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): COc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1
InChIKey: NEYZNILTYLJDQR-QAYVNIIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): CCCCCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: HSCDJYUJIKPWKV-ZAXYBPHKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 353.38, ALogP -0.41, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): COc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1OC
InChIKey: MWGCPRBVVATXOT-AOTTWXCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 447.45, ALogP -0.34, HBA 12, HBD 4, PSA 167.23, QED 0.36
Compound (SMILES): CCCCCCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: HMRUHHFLIMYEAF-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 367.41, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): Nc1nc(OCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: XTPNBFQUPAFCEG-MSOSYJBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.42, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): O=c1nc(CO)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SIEQTVWBEREBRM-BYBOBHAWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 258.23, ALogP -2.65, HBA 8, HBD 4, PSA 125.04, QED 0.47
Compound (SMILES): O=C1NC(CO)C=CN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JUJHLFFBRZXSTL-WIUUEXBZSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.25, ALogP -2.67, HBA 6, HBD 5, PSA 122.49, QED 0.38
Compound (SMILES): Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: LCDBQJZQQFLFGG-PIJSLZJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): Nc1nc(OCCO)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VRVYGUJRRXCMIH-XJSXVSLSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.3, ALogP -2.61, HBA 11, HBD 5, PSA 169, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N
InChIKey: WRKSCDGOQXKDME-VTHZCTBJSA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 297.27, ALogP -2.85, HBA 9, HBD 5, PSA 149.38, QED 0.4
Compound (SMILES): CC1(C)C2CCC(C(=O)CCOc3nc(N)c4ncn(C5O[C@@H](CO)[C@H](O)[C@@H]5O)c4n3)C1C2
InChIKey: FTDMBMYJUDDWSO-SQMXWIIPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.52, ALogP 0.43, HBA 11, HBD 4, PSA 165.84, QED 0.45
Compound (SMILES): CC#CCCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: URVQRCGJIKGUGN-ZAXYBPHKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.35, ALogP -1.19, HBA 10, HBD 4, PSA 148.77, QED 0.39
Compound (SMILES): Nc1nc(OCCc2ccccc2Cl)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: YQJOQMNSXDWHBK-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44