lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-AUXWQGHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-WOOKNIGNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-SEZDTBSWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-NFTFJBJSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-BMNUFHGDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-HORUIINNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-YDYPAMBWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-QLEHZGMVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-AGVGLQIMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-PMUOWJKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-SFXRXQKFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-IDWGSYCQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CC(=O)N1CC2CNCC2C1
InChIKey: JVTWFZWFTGAAGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 154.21, ALogP -0.32, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)N1CC2CNCC(C2)C1
InChIKey: KZGXXLRPBQODHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1CC2CNCC(C2)C1
InChIKey: RPPABJHZNYUIDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COC(=O)N1CC2CNCC(C2)C1
InChIKey: MRSAIDFRTZWWBE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 184.24, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COC(=O)N1CC2CNCC2C1
InChIKey: HDLZINNMWOTETA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 170.21, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: RFMVQSVBLXBKFT-CDXLQEQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 315.46, ALogP 2.8, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6237 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OCCNC(C)C)c1.O=C(O)C(F)(F)F
InChIKey: JRNPRCPNTKBZLV-LINSIKMZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.4, ALogP 2.6, HBA 4, HBD 1, PSA 43.38, QED 0.71
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 584.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): CCN1CCC[C@H]1COc1cncc([C@H]2C[C@@H]2CCOC)c1.O=C(O)C(F)(F)F
InChIKey: ZJKNZDMTSYSMKT-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 304.43, ALogP 3.08, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIKey: ZSXOWKFXNQNAGM-FWFXJFDKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.39, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 9959 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2074 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(O[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: VKZXKHMWQCHXSS-DBYOCMSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 546.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6119 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 7514 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 612.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: WILKYHMAWJKPAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.86, ALogP 5.52, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: KIBMHVXBZLTFFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 4.87, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(NCc3ccccc3)n2)cc1
InChIKey: WGBNOTBPEPQFLQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(N3CCCCC3)n2)cc1
InChIKey: LAGYHIIWMHWNJA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 4.11, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: KUICHCUXYZKNOO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XMOYAAVIEIXMBH-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 219.28, ALogP 2.1, HBA 3, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HCZNYXWSHKDVMC-BRPSZJMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.27, ALogP 0.37, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-AUXWQGHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-WOOKNIGNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-SEZDTBSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-NFTFJBJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-BMNUFHGDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-HORUIINNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-YDYPAMBWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-QLEHZGMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-AGVGLQIMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-PMUOWJKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-SFXRXQKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-IDWGSYCQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CC(=O)N1CC2CNCC2C1
InChIKey: JVTWFZWFTGAAGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 154.21, ALogP -0.32, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)N1CC2CNCC(C2)C1
InChIKey: KZGXXLRPBQODHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1CC2CNCC(C2)C1
InChIKey: RPPABJHZNYUIDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COC(=O)N1CC2CNCC(C2)C1
InChIKey: MRSAIDFRTZWWBE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 184.24, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COC(=O)N1CC2CNCC2C1
InChIKey: HDLZINNMWOTETA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 170.21, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: RFMVQSVBLXBKFT-CDXLQEQJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.46, ALogP 2.8, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 129.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): CCN1CCC[C@H]1COc1cncc([C@H]2C[C@@H]2CCOC)c1.O=C(O)C(F)(F)F
InChIKey: ZJKNZDMTSYSMKT-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 167.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 304.43, ALogP 3.08, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIKey: ZSXOWKFXNQNAGM-FWFXJFDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 193.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.39, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 9475 nM (pChEMBL 5.019999980926514)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(O[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: VKZXKHMWQCHXSS-DBYOCMSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 234.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 233.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 211.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: WILKYHMAWJKPAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.86, ALogP 5.52, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: KIBMHVXBZLTFFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 4.87, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(NCc3ccccc3)n2)cc1
InChIKey: WGBNOTBPEPQFLQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(N3CCCCC3)n2)cc1
InChIKey: LAGYHIIWMHWNJA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 4.11, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HCZNYXWSHKDVMC-BRPSZJMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 182.27, ALogP 0.37, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CC(=O)N1CC2CNCC2C1
InChIKey: JVTWFZWFTGAAGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 154.21, ALogP -0.32, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COC(=O)N1CC2CNCC2C1
InChIKey: HDLZINNMWOTETA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 170.21, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: RFMVQSVBLXBKFT-CDXLQEQJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.46, ALogP 2.8, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84