lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HMVLDQQQWRNLMR-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.35, ALogP -1.47, HBA 11, HBD 6, PSA 205.39, QED 0.26
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UMPGTQBXBGFYFB-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.84, ALogP 0.49, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): Nc1nc(/N=N/NC(=O)NCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GBHCMSQRMBZMIQ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.42, ALogP -0.48, HBA 12, HBD 6, PSA 205.39, QED 0.21
Compound (SMILES): NC(=O)/N=N/Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LZFJGTLJGMHJPL-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.4, ALogP 0.04, HBA 11, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): CCCCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZJIUSLWAROXCDD-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.49, ALogP 1, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: WSLFXMBRRBTFCE-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.32, ALogP -1.85, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: HJEMREITHZKJMZ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 450.5, ALogP 0.54, HBA 9, HBD 4, PSA 148.41, QED 0.31
Compound (SMILES): NC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: WKDODQMRRMLXCA-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.3, ALogP -2.12, HBA 11, HBD 6, PSA 219.38, QED 0.26
Compound (SMILES): Nc1nc(/N=N/NC(=O)NC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: TZGBOQSEONLBEY-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.45, ALogP -0.35, HBA 12, HBD 6, PSA 205.39, QED 0.27
Compound (SMILES): Nc1nc(/N=N/NC(=O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FRCZAXHJFIDTEK-UBEDBUPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.38, ALogP -0.55, HBA 12, HBD 5, PSA 193.36, QED 0.27
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2nccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: INMOMFHCZNBQOM-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.41, ALogP -0.7, HBA 14, HBD 6, PSA 218.28, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)/N=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: QCYCRZINLZCXNA-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.42, ALogP 0.04, HBA 12, HBD 6, PSA 214.62, QED 0.21
Compound (SMILES): O=C(N/N=N/c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: ZGSFHHDNYUVKNU-CTDWIVFPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 609.65, ALogP 3.5, HBA 12, HBD 6, PSA 191.4, QED 0.1
Compound (SMILES): O=C(N/N=N/c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: RZJAODYQRFMAKN-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.52, ALogP 1.61, HBA 12, HBD 6, PSA 191.4, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KKKSYRYFEOZRTA-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.42, ALogP 0.04, HBA 12, HBD 6, PSA 214.62, QED 0.21
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VMMCZZOYOISHPP-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.84, ALogP 0.49, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BXBLMGBYGWCFTQ-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.4, ALogP -0.16, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): O=C(N/N=N/c1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: SSZABLUQRFTQCE-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 505.5, ALogP 2, HBA 12, HBD 6, PSA 191.4, QED 0.16
Compound (SMILES): CNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BBQDTZUQOLAMMU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 364.41, ALogP -0.17, HBA 10, HBD 5, PSA 137.58, QED 0.49
Compound (SMILES): Nc1nc(/N=N/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DXVZIROMNKAGQJ-WYVOOWQZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent displacement of [3H]DPCPX from human adenosine A1 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 371.36, ALogP 0.44, HBA 11, HBD 4, PSA 164.26, QED 0.48
Compound (SMILES): Nc1nc(N=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIAJKIRSFJZWEJ-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor using [3H]ZM-241385
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 296.24, ALogP -1.58, HBA 11, HBD 4, PSA 168.97, QED 0.49
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MHMPIASZRJDSQE-WWMDGMSNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 950.27, ALogP -3.96, HBA 25, HBD 12, PSA 497.51, QED 0.06
Compound (SMILES): CCNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKTNLVDKFGPCQD-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.43, ALogP 0.41, HBA 9, HBD 4, PSA 117.35, QED 0.58
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFZQGZYRGBXMEO-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.51, ALogP 1.94, HBA 9, HBD 3, PSA 105.32, QED 0.61
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IRSFOARXPSIPGE-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 365.46, ALogP 1.16, HBA 9, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): CC(C)CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APJGWOVLAUZJKU-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.54, ALogP 2.19, HBA 9, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): CNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QCLSNNMFXOWOIM-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.41, ALogP 0.02, HBA 9, HBD 4, PSA 117.35, QED 0.6
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCDJPLLVRZPMSA-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.35
Compound (SMILES): CCCNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IDCVVSOKHMEOPN-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.46, ALogP 0.8, HBA 9, HBD 4, PSA 117.35, QED 0.52
Compound (SMILES): CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OQQOFNMNLZCUPG-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 338.37, ALogP -0.77, HBA 10, HBD 5, PSA 151.57, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4COc5ccccc5O4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MHTMWQIPHZOLKO-ULUUBLAKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.38, ALogP -0.35, HBA 11, HBD 4, PSA 144.01, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LPDCHGHGIIEPMA-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.36, ALogP -0.6, HBA 10, HBD 4, PSA 147.56, QED 0.46
Compound (SMILES): Nc1nc(C#CCCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OQUVZIRDVQRJQH-FRJWGUMJSA-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 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.32, ALogP -2.25, HBA 10, HBD 5, PSA 159.77, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BYUOLLLTVKGIIB-QGMIFYJMSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 354.79, ALogP 0.66, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: IFIBJYVITGFRFB-XIDUGBJDSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.32, ALogP -0.38, HBA 8, HBD 4, PSA 112.66, QED 0.61
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JVYDOJWIEYGRHJ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 531.74, ALogP 1.96, HBA 9, HBD 3, PSA 114.55, QED 0.33
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XKJDQMIBXVCPBQ-MEQWQQMJSA-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.37, ALogP -0.95, HBA 9, HBD 4, PSA 162.4, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCCCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: WWKUVWQDKNVTDS-KSVNGYGVSA-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 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 416.48, ALogP 0.49, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: ARGPRNRTJXPHOZ-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.42, ALogP -1.92, HBA 10, HBD 4, PSA 151.65, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCO)nc32)[C@H](O)[C@@H]1O
InChIKey: PNWLHMGZWSTPTG-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.35, ALogP -2.49, HBA 10, HBD 5, PSA 168.64, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UBRRRMDHTZACMR-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(OCC)OCC)nc32)[C@H](O)[C@@H]1O
InChIKey: IPFRPKXUAIHVKV-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.45, ALogP -1.09, HBA 11, HBD 4, PSA 166.87, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(N)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OJVLFZZSDOPUBQ-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.48, ALogP -0.82, HBA 10, HBD 5, PSA 174.43, QED 0.39
Compound (SMILES): O=[N+]([O-])c1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VTCCLDVMXSEKER-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.37, ALogP -0.04, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): O=[N+]([O-])c1nc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XWAJYBMMONGQBY-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 528.26, ALogP 0.56, HBA 11, HBD 4, PSA 168.69, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: LBXKUSAVTWZPRD-MEQWQQMJSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.39, ALogP -0.52, HBA 9, HBD 4, PSA 148.41, QED 0.57
Compound (SMILES): O=[N+]([O-])c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: WMIMWDUVMGXQMD-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.36, ALogP -0.3, HBA 11, HBD 4, PSA 168.69, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BMWATIVARSTKRP-HALQFCHDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.28, ALogP 1.17, HBA 10, HBD 4, PSA 155.8, QED 0.21
Compound (SMILES): CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HPUURONQWKICJL-BQVMBELUSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.38, ALogP -0.67, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): Nc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ASIGGJDFOYBQNX-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.24, ALogP -2.07, HBA 11, HBD 4, PSA 182.68, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PLOIOTRLXBUYPN-DSPGLSBSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.37, ALogP 0.31, HBA 10, HBD 4, PSA 155.8, QED 0.42
Compound (SMILES): CONc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HRMXJUIHGIGGQA-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.27, ALogP -1.68, HBA 12, HBD 4, PSA 177.92, QED 0.36
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): Nc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LXNMJIMFUJADFH-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.41, ALogP -0.93, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): Nc1nc(C#CC2(O)CCCCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OUCLCSGSTIHYBH-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.47, ALogP -0.15, HBA 10, HBD 5, PSA 159.77, QED 0.42
Compound (SMILES): Nc1nc(C#CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ACTXLGWFGGOOKX-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 373.41, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(C#CCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DMSPOLNMPCSGKG-AEVYOOLXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.42, ALogP 0, HBA 9, HBD 4, PSA 139.54, QED 0.45
Compound (SMILES): Nc1nc(C#CC2(O)CCCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SLTSKXYKTQZSKX-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.44, ALogP -0.54, HBA 10, HBD 5, PSA 159.77, QED 0.33
Compound (SMILES): Nc1cc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PUPNADBYINJVTB-MGUDNFKCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX 
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.25, ALogP -1.47, HBA 10, HBD 4, PSA 169.79, QED 0.39
Compound (SMILES): Nc1nc(C#CCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RAKQWSWNXGBPTL-ZRFIDHNTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 321.29, ALogP -2.64, HBA 10, HBD 5, PSA 159.77, QED 0.37
Compound (SMILES): Nc1nc(C#CC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RKZIPCGIVSAJHA-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.39, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): CC(C)(O)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DSFSFUSRPPCZQP-FRJWGUMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 349.35, ALogP -1.86, HBA 10, HBD 5, PSA 159.77, QED 0.39
Compound (SMILES): CC(O)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VDHYEXXQSBQMES-MPMFQPDFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.32, ALogP -2.25, HBA 10, HBD 5, PSA 159.77, QED 0.38
Compound (SMILES): CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YARMLJBLGAQULU-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 361.4, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): C[Si](C)(C)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ISLAAMYRBLPSNB-PMXXHBEXSA-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 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.45
Compound (SMILES): CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FIZRNRNEIRBGSK-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against high affinity component of Adenosine A1 receptor from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.4, ALogP -0.68, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LZDOYNUYPGJBBG-PMXXHBEXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against high affinity component of adenosine A1 receptors from rat brain membranes using [3H]DPCPX
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.35, ALogP -0.83, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): CCCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDSBHJZSHBBMEC-BGIGGGFGSA-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 389.46, ALogP 0.73, HBA 9, HBD 4, PSA 139.54, QED 0.4
Compound (SMILES): CCCCOCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XSKWXZRHLGGOFS-IWCJZZDYSA-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 377.4, ALogP -0.81, HBA 10, HBD 4, PSA 148.77, QED 0.37
Compound (SMILES): CCOCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BBSNBONOSHEVAM-IWCJZZDYSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 377.4, ALogP -0.81, HBA 10, HBD 4, PSA 148.77, QED 0.37
Compound (SMILES): COCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VGOZRQUUWDMUGS-FRJWGUMJSA-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 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 335.32, ALogP -1.98, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): CCCCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: STEJKDXTRBFPKN-AEVYOOLXSA-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.48, ALogP 1.12, HBA 9, HBD 4, PSA 139.54, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: BFAZOYNYIUQLKY-BPGGGUHBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 0.01, HBA 8, HBD 4, PSA 112.66, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HBIOOKQCPKDFHZ-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LFOKMAPKIRXQRJ-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 341.76, ALogP -0.33, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MGEBVSZZNFOIRB-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.14, ALogP -1.38, HBA 9, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JVHSBTAABOVDGN-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 355.78, ALogP 0.06, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NPHATOGXVQXFFX-LHNIVKCTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 0.27, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): CCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NWEKQQYEGVHHCI-FRJWGUMJSA-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 319.32, ALogP -1.22, HBA 9, HBD 4, PSA 139.54, QED 0.51
Compound (SMILES): CCCCCCCCOCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ONWWIAOCSBHGKA-CIVUBGFFSA-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 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.54, ALogP 1.14, HBA 10, HBD 4, PSA 148.77, QED 0.29
Compound (SMILES): C[C@]12CCC(=O)C(SC(F)F)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BOHMWYWMXGQCMS-KXVLAIBUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 368.49, ALogP 5.37, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C\CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-COIDWLCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YCPVNMWILFLDCL-QBSSPZKCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.43, ALogP 0.33, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): CCCC/C=C\c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: CGSZRCYBQDADPV-OHNRUJSOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.39, ALogP 0.22, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UWLLGYMGKGHTKE-CQKYTEJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: HXBNUMFVVMKQDN-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 392.46, ALogP 0.29, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IJKYHPSTWVHGBB-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 545.77, ALogP 2.35, HBA 9, HBD 3, PSA 114.55, QED 0.31
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)c2n1
InChIKey: GVKNNZQEBBSCRP-RVXWVPLUSA-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.82, ALogP 0.81, HBA 8, HBD 3, PSA 119.31, QED 0.42
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1
InChIKey: MLFDUZLAHVXVDL-QCUYGVNKSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 400.44, ALogP -0.15, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BEAMUZQXJYLFAG-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 383.84, ALogP 1.1, HBA 9, HBD 3, PSA 114.55, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CC2)[C@@H](O)[C@H]1O
InChIKey: USYAPBFQBLYSHA-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.31, ALogP -0.79, HBA 9, HBD 3, PSA 128.54, QED 0.67
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WBBKLNODPBVNAO-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.39, ALogP 0.45, HBA 9, HBD 3, PSA 114.55, QED 0.71
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MLFJPVLRZZMIIP-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.27, ALogP -1.33, HBA 9, HBD 3, PSA 128.54, QED 0.63
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC2CC2)[C@@H](O)[C@H]1O
InChIKey: NISIMUBLAKINBA-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.76, ALogP -0.14, HBA 9, HBD 3, PSA 128.54, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XJHWWEZNNZWQSZ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 409.87, ALogP 1.63, HBA 9, HBD 3, PSA 114.55, QED 0.62
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: NQCCKNIJFSBSIE-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.43, ALogP 0.98, HBA 9, HBD 3, PSA 114.55, QED 0.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(NS(=O)(=O)c5ccccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQVYUNJWQGINHQ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 583.59, ALogP 0.42, HBA 12, HBD 6, PSA 222.58, QED 0.17
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QFZYZNWVNVQKTI-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 497.29, ALogP 1.31, HBA 9, HBD 3, PSA 114.55, QED 0.44
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LETCMYXPSWWGKO-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.32, ALogP 1.7, HBA 9, HBD 3, PSA 114.55, QED 0.41
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BCRRZUTYWZJGKE-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 363.42, ALogP 0.84, HBA 9, HBD 3, PSA 114.55, QED 0.69
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JAFCJPLMSCEKSD-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.3, ALogP -0.94, HBA 9, HBD 3, PSA 128.54, QED 0.66
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ONEJIJDFNYJRAY-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 315.72, ALogP -0.67, HBA 9, HBD 3, PSA 128.54, QED 0.64
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: GNXPBPLUJIPYGL-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 523.33, ALogP 1.84, HBA 9, HBD 3, PSA 114.55, QED 0.4
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AWTMTQOYFLGHJN-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.86, ALogP 1.49, HBA 9, HBD 3, PSA 114.55, QED 0.63
Compound (SMILES): CCOC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DIRSXCWAEPAXAQ-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 329.74, ALogP -0.28, HBA 9, HBD 3, PSA 128.54, QED 0.65
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: CPZMUYPOIXKZIA-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 557.78, ALogP 2.49, HBA 9, HBD 3, PSA 114.55, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(NS(=O)(=O)c5ncccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RLAHFLODROYPNU-GRXQJBFDSA-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 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 584.58, ALogP -0.18, HBA 13, HBD 6, PSA 235.47, QED 0.15
Compound (SMILES): CC(C)Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXNOTYWAITWJJ-HAXDFEGKSA-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 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.45, ALogP 0.66, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): Nc1nc(N/N=C/C=C(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQUHAUYRTHIEPT-CNRDKHSOSA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 487.52, ALogP 1.55, HBA 11, HBD 5, PSA 163.93, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: XFOPXTLHEKPYTC-NOJUBVIYSA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 454.49, ALogP 0.2, HBA 12, HBD 5, PSA 167.17, QED 0.25
Compound (SMILES): COc1ccccc1/C=C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UIZTWNBTXHSAEQ-KQRZKYSNSA-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.45, ALogP 0.14, HBA 12, HBD 5, PSA 173.16, QED 0.25
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WXRDMKRQDSHLPI-RNRNVXBSSA-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 401.38, ALogP -0.28, HBA 12, HBD 5, PSA 177.07, QED 0.27
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FDGIAKQQVTWQDR-BKVNXYFSSA-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 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.42, ALogP 0.04, HBA 13, HBD 5, PSA 207.07, QED 0.18
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(SC)nc32)[C@H](O)[C@@H]1O
InChIKey: OIHRRULXBCUMIP-MOROJQBDSA-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 556.39, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.2
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OQHQDJKKAVBZKY-VWSCUNPCSA-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 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 456.42, ALogP 0.04, HBA 13, HBD 5, PSA 207.07, QED 0.18
Compound (SMILES): COc1cc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1O
InChIKey: GUWMTHIBQGCCPK-MUKMMEJISA-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 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.45, ALogP -0.15, HBA 13, HBD 6, PSA 193.39, QED 0.2