lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NPHATOGXVQXFFX-LHNIVKCTSA-N
Target: Adenosine receptor 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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.77, ALogP 0.27, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C\CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-COIDWLCRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 545.77, ALogP 2.35, HBA 9, HBD 3, PSA 114.55, QED 0.31
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BEAMUZQXJYLFAG-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity towards Adenosine A2A receptor from rat striatal membranes using [3H]-ZM 241385 radioligand
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.45, ALogP -0.15, HBA 13, HBD 6, PSA 193.39, QED 0.2
Compound (SMILES): COc1ccc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: LFTJUJJMWADOMP-FVJLCAMHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 441.45, ALogP 0.14, HBA 12, HBD 5, PSA 173.16, QED 0.25
Compound (SMILES): Nc1nc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YXUMZMQVNBHQTK-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 498.28, ALogP 0.24, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@@H]1O
InChIKey: BIODKXDSJHUVJY-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 539.33, ALogP 0.45, HBA 10, HBD 5, PSA 146.45, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UBNNKBMUEVZGRT-XDIRNCTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.42, ALogP 0.13, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBTXMACFJIHPBN-IDVJSUKHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 375.35, ALogP -0.94, HBA 12, HBD 5, PSA 177.07, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DRYOMODYNGMXFC-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 432.87, ALogP 0.85, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IURJXYXYKKKICE-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.45, ALogP 0.5, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SLKACPNNQHZXMU-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 416.41, ALogP 0.33, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4[N+](=O)[O-])ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZZHLXAEYDPEMY-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 443.42, ALogP 0.1, HBA 11, HBD 4, PSA 177.56, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RKWKFCKVYKEMAI-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.42, ALogP 0.1, HBA 11, HBD 4, PSA 177.56, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ROHWJYCFKYXKGK-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): O=S(=O)([O-])c1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+]
InChIKey: YIYUNVYOOUQZRP-ZPXBPYQOSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.49, ALogP -0.27, HBA 11, HBD 5, PSA 179.92, QED 0.22
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: VCPIKIQUZLARFA-DNZQAUTHSA-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 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.52, ALogP 1.22, HBA 11, HBD 4, PSA 143.7, QED 0.37
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: RBMRAKBRTSQFJZ-DXALFEDPSA-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 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.54, ALogP 1.61, HBA 11, HBD 4, PSA 143.7, QED 0.27
Compound (SMILES): CC(C)SC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: WOXGODBYBFTUCN-WOUKDFQISA-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 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.29, ALogP 0.77, HBA 9, HBD 3, PSA 119.31, QED 0.46
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: NUBVUORRDABELS-AYSLJPDLSA-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.49, ALogP 0.83, HBA 11, HBD 4, PSA 143.7, QED 0.4
Compound (SMILES): CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XXRIESUTDBVRGJ-IDVJSUKHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.39, ALogP -0.54, HBA 11, HBD 5, PSA 163.93, QED 0.33
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: OXOLOZZNYOBFBQ-WOUKDFQISA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 451.29, ALogP 0.78, HBA 9, HBD 3, PSA 119.31, QED 0.35
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC)[C@@H](O)[C@H]3O)c2n1
InChIKey: DZVQSQRNHKKZLJ-IWCJZZDYSA-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 377.47, ALogP 0.93, HBA 9, HBD 3, PSA 119.31, QED 0.52
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: KNTRGNQLWHTVLA-IOSLPCCCSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.26, ALogP 0.39, HBA 9, HBD 3, PSA 119.31, QED 0.46
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIKey: RAMDKBQLXPYWQW-BGIGGGFGSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.52, ALogP 1.71, HBA 9, HBD 3, PSA 119.31, QED 0.49
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: PAXFOAXYSPIKAQ-KQYNXXCUSA-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 423.24, ALogP 0, HBA 9, HBD 3, PSA 119.31, QED 0.47
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: NNYFHBDEEQGDOH-BGIGGGFGSA-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 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.52, ALogP 1.71, HBA 9, HBD 3, PSA 119.31, QED 0.47
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDLNCCQPLZYMLF-XKLVTHTNSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.5, ALogP 1.32, HBA 9, HBD 3, PSA 119.31, QED 0.5
Compound (SMILES): CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIKey: UUYLHNPWTBUDFV-DXALFEDPSA-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.54, ALogP 1.61, HBA 11, HBD 4, PSA 143.7, QED 0.37
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@]1(C)O
InChIKey: LHRGOTICVUUTQE-TZOHYUNLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: WQOZWPKZSRLJFH-CKFGLLJZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21
InChIKey: AACDCSBTWQKCLH-MCPWVCTESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 363.42, ALogP 0.57, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BNXGNSTUSRFBCI-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.45, ALogP 0.2, HBA 10, HBD 4, PSA 143.65, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JTIYCZNMHZLDEU-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 428.45, ALogP 0.2, HBA 10, HBD 4, PSA 143.65, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4OC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TZHGMZOLIQWLHC-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.45, ALogP 0.2, HBA 10, HBD 4, PSA 143.65, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DVCZFHQLDLXEIA-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VVHDYJFDZYHAMR-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.42, ALogP 0.19, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4I)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SLAYZSBZIQCXJL-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 553.32, ALogP 0.83, HBA 9, HBD 5, PSA 163.52, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4OC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NWPFKROFHMOBRH-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457.45, ALogP 0.23, HBA 10, HBD 5, PSA 172.75, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XNFVSECWXBIIOU-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.84, ALogP 0.46, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KEOBTGBOKUGIBH-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.37, ALogP -0.46, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): C[C@]12CCC(=O)C(SCC#N)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ITBRYTSKEIMOQC-VMRCMBGLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human placental Cytochrome P450 19A1
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.52, ALogP 4.67, HBA 4, HBD 0, PSA 57.93, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VKRJBICSKBVSJA-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.29, ALogP 0.57, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CCCCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC)[C@@H](O)[C@H]1O
InChIKey: IYLMRYZLYURFMX-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.54, ALogP 1.06, HBA 9, HBD 5, PSA 163.52, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZNMJDQMXBDBIGL-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.41, ALogP 0.36, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRRBCVYDFJHRNY-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.43, ALogP -0.5, HBA 9, HBD 5, PSA 163.52, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXZYHNCJLXSIKZ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 5364 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.42, ALogP 0.23, HBA 9, HBD 5, PSA 163.52, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KYJOKEMREWYEBD-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.41, ALogP 0.36, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DCWCIJXJORRPCS-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.45, ALogP 0.53, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SDGRGNLJHTUVQL-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 6698 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.84, ALogP 0.49, HBA 9, HBD 5, PSA 163.52, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XBMPRSDESCNSFX-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.32, ALogP 0.99, HBA 9, HBD 5, PSA 163.52, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEJDJQGKBUDLFZ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 3939 nM (pChEMBL 5.409999847412109)
Descriptors: MW 553.32, ALogP 0.83, HBA 9, HBD 5, PSA 163.52, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJUVATVFZAQHPZ-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457.45, ALogP 0.23, HBA 10, HBD 5, PSA 172.75, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FLBGARACIIZDMU-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MQIZZPSCHINNAZ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DYMZKXRKZCVAFC-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 3856 nM (pChEMBL 5.409999847412109)
Descriptors: MW 457.45, ALogP 0.23, HBA 10, HBD 5, PSA 172.75, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YGSZHYCGCPGAGX-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 553.32, ALogP 0.83, HBA 9, HBD 5, PSA 163.52, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CSPMYAVHHPHGTB-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 445.41, ALogP 0.36, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZFMBROLLIXWPV-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 8747 nM (pChEMBL 5.059999942779541)
Descriptors: MW 443.42, ALogP -0.16, HBA 10, HBD 5, PSA 172.75, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWDWPUJVQOUKPJ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates
Measurement: Ki = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc([N+](=O)[O-])c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KKNXBOADXIOZNK-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 443.42, ALogP 0.1, HBA 11, HBD 4, PSA 177.56, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XPUFNTFEUQZNQM-LMNWYZMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5''-N-methyluronamide)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.45, ALogP 0.75, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@]1(C)O
InChIKey: BCBWBWYAEYYGGB-LOSGSANQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 553.36, ALogP 0.84, HBA 10, HBD 5, PSA 146.45, QED 0.28
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21
InChIKey: IKAOBYHDMSOSMX-AXYPVASZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.4, ALogP 0.44, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: PWOFFQFUIACMEG-JYURXASOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.74, ALogP 1.7, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@]1(C)O
InChIKey: MHTAJFWUNYJYTG-RAKLQZGLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCCO[C@@]12Cc3c(n(CCC)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SGELAAFGKGCMCT-SSHYCOHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 498.67, ALogP 5.89, HBA 5, HBD 1, PSA 46.86, QED 0.44
Compound (SMILES): CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WGBLEWOROOAZNK-CSZVXOJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 1, PSA 55.07, QED 0.62
Compound (SMILES): CCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: OSKKOECOXAMZPR-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 470.61, ALogP 5.18, HBA 4, HBD 2, PSA 57.72, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-JFHRJIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2Cc1ccccc1
InChIKey: SPTMOFIPJMIUBM-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 461.34, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C/C=C/I
InChIKey: ANVGMCMHHXCVBX-ZTVLIEOTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.17, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CO[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCCCC1)[C@@H]2C5
InChIKey: PVDXVWFCURTSJH-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 13978 nM (pChEMBL 4.860000133514404)
Descriptors: MW 470.61, ALogP 5.4, HBA 4, HBD 2, PSA 57.72, QED 0.54
Compound (SMILES): CCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: RQEWKYAELBNARL-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.55, ALogP 4.4, HBA 4, HBD 2, PSA 57.72, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: PQCZKVUJMIMXQT-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.52, ALogP 4.66, HBA 5, HBD 1, PSA 55.07, QED 0.61
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: DIAAKKARDRDKAQ-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.53, ALogP 4.39, HBA 4, HBD 2, PSA 57.72, QED 0.61
Compound (SMILES): CC(C)CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: PDNNXPXHZMQCLQ-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.6, ALogP 5.04, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): CO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: LTINLXQNRDIHHA-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 402.49, ALogP 3.62, HBA 4, HBD 2, PSA 57.72, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OC)[C@H]1C5
InChIKey: OGPNBGNSMDTMTD-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.51, ALogP 4, HBA 4, HBD 2, PSA 57.72, QED 0.64
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(CC)Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIKey: AYRNZORVOFXDDC-XZLGBSMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.67, ALogP 6.01, HBA 4, HBD 2, PSA 57.72, QED 0.33
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIKey: RQIZRMQZYUKQBF-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.61, ALogP 5.18, HBA 4, HBD 2, PSA 57.72, QED 0.55