lovingscience/chembl-v37-raw-activities huggingface dataset:
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; 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 = 23.9 nM (pChEMBL 7.619999885559082)
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 rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 472.5 nM (pChEMBL 6.329999923706055)
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: 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 = 8.3 nM (pChEMBL 8.079999923706055)
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 alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 137.3 nM (pChEMBL 6.860000133514404)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-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 = 4000 nM (pChEMBL 5.400000095367432)
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; 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 = 6000 nM (pChEMBL 5.21999979019165)
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; 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 = 860 nM (pChEMBL 6.070000171661377)
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; 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 = 380 nM (pChEMBL 6.420000076293945)
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; 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 = 810 nM (pChEMBL 6.090000152587891)
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; 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 = 420 nM (pChEMBL 6.380000114440918)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
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: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
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 rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
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/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 = 1.7 nM (pChEMBL 8.770000457763672)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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; 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 = 1.4 nM (pChEMBL 8.850000381469727)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 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 = 108 nM (pChEMBL 6.96999979019165)
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/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 = 221 nM (pChEMBL 6.659999847412109)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 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 = 20 nM (pChEMBL 7.699999809265137)
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]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 rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
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/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 = 86.6 nM (pChEMBL 7.059999942779541)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
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/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 = 15.7 nM (pChEMBL 7.800000190734863)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
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; 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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: 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 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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-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 = 12 nM (pChEMBL 7.920000076293945)
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: 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 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: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
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/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 = 10.4 nM (pChEMBL 7.980000019073486)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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/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 = 1 nM (pChEMBL 9)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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/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 = 91.5 nM (pChEMBL 7.039999961853027)
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: 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 = 51.5 nM (pChEMBL 7.289999961853027)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
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]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-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 = 21.7 nM (pChEMBL 7.659999847412109)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 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 = 5.5 nM (pChEMBL 8.260000228881836)
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(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, 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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
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/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
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; 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 = 9 nM (pChEMBL 8.050000190734863)
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]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-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 = 12.9 nM (pChEMBL 7.889999866485596)
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; 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 = 0.2 nM (pChEMBL 9.699999809265137)
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(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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; 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 = 1.6 nM (pChEMBL 8.800000190734863)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83