lovingscience/chembl-v37-raw-activities huggingface dataset:
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
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 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 = 63.8 nM (pChEMBL 7.199999809265137)
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 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 = 4890 nM (pChEMBL 5.309999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.87, ALogP 0.85, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JLVRFOALYNBQPZ-BQVMBELUSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 423.43, ALogP -1.33, HBA 11, HBD 5, PSA 186.74, QED 0.36
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.45, ALogP 0.5, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KLXIYAWQWROKIJ-QMWPFBOUSA-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 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.26, ALogP -2.1, HBA 9, HBD 4, PSA 142.62, QED 0.49
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(CCN5CCCC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZXOHLUVTWXSWHF-APSVEGKFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 560.66, ALogP 1.43, HBA 11, HBD 4, PSA 142.59, QED 0.23
Compound (SMILES): N.O=S(=O)(O)c1ccc(CCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: BGGWHMBTSMMTAM-WQDVGBTGSA-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 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.52, ALogP 0.12, HBA 11, HBD 5, PSA 179.92, QED 0.21
Compound (SMILES): CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GZFLOSJRKROOQT-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for adenosine A1 receptor of calf brain using 1 nM [3H]PIA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.52, ALogP 1.99, HBA 9, HBD 4, PSA 125.55, QED 0.39
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: Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA
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): O=S(=O)([O-])CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Na+]
InChIKey: FLLZWDQEGLBULN-WQDVGBTGSA-M
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 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 487.58, ALogP 0.86, HBA 11, HBD 5, PSA 179.92, QED 0.19
Compound (SMILES): COCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)cc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QYTGLQSFFRCELA-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.08, ALogP 2.52, HBA 11, HBD 4, PSA 148.58, QED 0.17
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 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 = 500 nM (pChEMBL 6.300000190734863)
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 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 = 1500 nM (pChEMBL 5.820000171661377)
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 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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.29, ALogP 0.77, HBA 9, HBD 3, PSA 119.31, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cc(C)ccc5C)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OYYOSZXVJHISLT-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.64, ALogP 2.47, HBA 10, HBD 4, PSA 139.35, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)cc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BJMVUAWWHANVSA-VBHAUSMQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535, ALogP 2.75, HBA 10, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(C5CCCC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AKQVBXCHXXKSGD-NLJXWPIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.62, ALogP 2.45, HBA 10, HBD 4, PSA 139.35, QED 0.27
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccnc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UWCSQFOSFWEWIQ-APSVEGKFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 554.61, ALogP 1.78, HBA 11, HBD 4, PSA 152.24, QED 0.21
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccc([N+](=O)[O-])c5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PTAYJHZAKIDIKG-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 598.62, ALogP 2.29, HBA 12, HBD 4, PSA 182.49, QED 0.14
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 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 395.49, ALogP 0.83, HBA 11, HBD 4, PSA 143.7, QED 0.4
Compound (SMILES): Cc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3cc(Cl)ccc32)c1
InChIKey: ISAJGSBPIDVDKD-CKXMCULTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 616.12, ALogP 3.65, HBA 10, HBD 4, PSA 139.35, QED 0.2
Compound (SMILES): Cc1c(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc2n1C1CCCC1
InChIKey: ROTMVPWGOLVDJW-APSVEGKFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.64, ALogP 2.76, HBA 10, HBD 4, PSA 139.35, QED 0.27
Compound (SMILES): Cc1ccc(C)c(Cn2cc(C(C)CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIKey: PSANBSYHACBGGZ-WJEHVHIQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 595.7, ALogP 3.56, HBA 10, HBD 4, PSA 139.35, QED 0.2
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 A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 451.29, ALogP 0.78, HBA 9, HBD 3, PSA 119.31, QED 0.35
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5cccc6ccccc56)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLRDXGDJRCHXJJ-CTMYTVLESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 603.68, ALogP 3.53, HBA 10, HBD 4, PSA 139.35, QED 0.2
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 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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.47, ALogP 0.93, HBA 9, HBD 3, PSA 119.31, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3cc(C)ccc32)c1
InChIKey: HBEKNFMTMCSILQ-KCIBBDPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 595.7, ALogP 3.31, HBA 10, HBD 4, PSA 139.35, QED 0.2
Compound (SMILES): CC(C)n1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: AQPWGENGSGIMGJ-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.58, ALogP 1.91, HBA 10, HBD 4, PSA 139.35, QED 0.28
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KVKKLHOSKPOAIK-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membrane
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.5, ALogP 0.86, HBA 9, HBD 5, PSA 150.21, QED 0.27
Compound (SMILES): COCCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: WUQUNKBQYOMOFM-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.58, ALogP 0.98, HBA 11, HBD 4, PSA 148.58, QED 0.24
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
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 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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 423.24, ALogP 0, HBA 9, HBD 3, PSA 119.31, QED 0.47
Compound (SMILES): Cc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4[C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIKey: ANZDCOZQPXKIRO-APSVEGKFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in vitro using rat brain membranes.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 541.61, ALogP 2.21, HBA 10, HBD 4, PSA 153.34, QED 0.23
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 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 = 170 nM (pChEMBL 6.769999980926514)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
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 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 = 1800 nM (pChEMBL 5.75)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 179 nM (pChEMBL 6.75)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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 of Cytochrome P450 19A1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 5620 nM (pChEMBL 5.25)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 470.61, ALogP 5.18, HBA 4, HBD 2, PSA 57.72, QED 0.55
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5
InChIKey: VPXBATFOXJCXNF-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 430.55, ALogP 4.24, HBA 5, HBD 1, PSA 46.86, QED 0.68
Compound (SMILES): C=CCO[C@@]12Cc3c(n(CC=C)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC=C)[C@@H]2C5
InChIKey: DYCDSWMCIYIVMM-CBZTZNMZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 480.61, ALogP 5.22, HBA 5, HBD 1, PSA 46.86, QED 0.47
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5
InChIKey: GGPUEQWICZXJLV-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 428.53, ALogP 4.01, HBA 5, HBD 1, PSA 46.86, QED 0.64
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2Cc2ccccc2Cl)C[C@@]3(OCc2ccccc2Cl)[C@H]1C5
InChIKey: HTYQJEUASZFXBU-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 649.62, ALogP 8.4, HBA 5, HBD 1, PSA 46.86, QED 0.18
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccccc2Cl)[C@H]1C5
InChIKey: IMIGYXVXIBPZFP-MOXYHQKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.95, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2CC(c2c(-c4ccccc4)[nH]c4ccccc24)C3)cc1
InChIKey: QOUVFTQPYVSKEQ-QILAJZQNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.57, ALogP 6.79, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc([125I])ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: YMDRDNRMRZWDNG-INMQOWSXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]iodo-MLA binding in presence of methylcaconitine.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)N([C@H](C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-JWZBEHFJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCO[C@H](C)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)[C@@H]3C5
InChIKey: YLGFGFSODXCCQV-LJAXJJGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-ARJUCCIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected onto CHO cells using [3H]DAMGO
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-DBEKVCBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human opioid Opioid receptor mu 1 transfected onto CHO cells using [3H]DAMGO
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CC[C@H](NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: DDBBEPOXFYJCCQ-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.49, ALogP 5.79, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)[C@H](N)CCC/N=C(/N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: TZZNVBRYCSBIHJ-IBTYICNHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.3, ALogP -3.85, HBA 7, HBD 6, PSA 211.99, QED 0.08
Compound (SMILES): Cl.Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: FMBWLMAEABPAMK-FBACZLBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 327.47, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC[C@H](NC(=O)c1c(OCCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: UXIFNZZGVLDBLW-VWLOTQADSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.61, ALogP 6.11, HBA 4, HBD 1, PSA 54.46, QED 0.29