lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CC1)N1CC2CCC(C1)N2
InChIKey: BGQXOWCDCVCZJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 848.82 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-NSHDSACASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 851.83 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: LWSORTKUYSYDMP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 1630.44 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.5, ALogP 3.64, HBA 5, HBD 3, PSA 76.81, QED 0.5
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JCHWETQOLSPUBV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 334.33 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.91, ALogP 3.95, HBA 5, HBD 4, PSA 85.6, QED 0.42
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: WEPIAXIAUHNMJX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 3187.14 nM (pChEMBL 5.5)
Descriptors: MW 425.95, ALogP 4.29, HBA 5, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): O=c1[nH]c2sc(Br)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MQFYZWYYZGTHAN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 246.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.36, ALogP 4.06, HBA 5, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(-c3c(N[C@H]4CCCNC4)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: NTXWXFSAJRMWNA-JTQLQIEISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 393.33 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.93, ALogP 3.96, HBA 6, HBD 4, PSA 94.83, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3c(NC4CN5CCC4CC5)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: PPDVXGPIYKGZHM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 4304.83 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.97, ALogP 4.3, HBA 6, HBD 3, PSA 86.04, QED 0.43
Compound (SMILES): O=c1[nH]c2ccsc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MRBNLCLXWRXFJX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 255.99 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NC(c4ccccc4)C4CC4)cc23)c1
InChIKey: QCLYLXUASIKTNV-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.53, ALogP 3.76, HBA 4, HBD 3, PSA 117.94, QED 0.42
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CCNCC1
InChIKey: KIALFUYSJAAJSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 154.21, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC2CC1CN2
InChIKey: NLJJDGMMYFQBFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC2CCC(C1)N2
InChIKey: BGQXOWCDCVCZJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61