lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Nc1cnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1OCC1CCCCC1
InChIKey: JKEKTNKQNJPFHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.57, ALogP 4.83, HBA 10, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: HFTMAKGAOQSXPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.39, ALogP 1.05, HBA 8, HBD 3, PSA 150.29, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: FLXKJXLZBWOYGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.4, ALogP 3.68, HBA 7, HBD 2, PSA 119.56, QED 0.73
Compound (SMILES): O=Nc1cnc(Nc2cccc(CO)c2)nc1OCC1CCCCC1
InChIKey: IRXXTCIJUUOCGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.4, ALogP 4.07, HBA 7, HBD 2, PSA 96.7, QED 0.74
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: AHWMQFPWQLNDNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.36, ALogP 0.66, HBA 8, HBD 3, PSA 150.29, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: NQIYAEQYNSJUOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.56, ALogP 4.61, HBA 8, HBD 1, PSA 113.85, QED 0.53
Compound (SMILES): CC[C@@H](C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C=O
InChIKey: OEHHKRVHXQAAQT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 350.4, ALogP 1.86, HBA 7, HBD 2, PSA 124.27, QED 0.73
Compound (SMILES): N#CCc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: HSOAJSRVFMRIRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.43, ALogP 4.23, HBA 8, HBD 2, PSA 126.28, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1C=O
InChIKey: WYMXGRUKKZVBIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.48, ALogP 2.22, HBA 8, HBD 3, PSA 150.29, QED 0.59
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1N=O
InChIKey: KPQFNABLUHMRMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.35, ALogP 1.25, HBA 9, HBD 3, PSA 162.65, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1/C=N/O
InChIKey: JPMKZYFDSNDPCM-UFFVCSGVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 420.5, ALogP 2.22, HBA 9, HBD 4, PSA 165.81, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: GPQIBYPHUDMSPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.52, ALogP 4.64, HBA 8, HBD 2, PSA 122.8, QED 0.56
Compound (SMILES): CSc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: IVRFZKIYEBJQSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.48, ALogP 4.88, HBA 8, HBD 2, PSA 102.49, QED 0.53
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by cell-based liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR assessed as stimulation of [86Rb+] efflux after 2 mins by cell-based liquid scintillation counting
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): C[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O.Cl
InChIKey: BXNDKKBOCWEZCB-CQJYKCAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/chicken/Shandong/LY/2008(H9N2)) neuraminidase using 4-MU-NANA as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 30-60 min by fluorescence analysis
Measurement: IC50 = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 315.33, ALogP 1.92, HBA 5, HBD 4, PSA 117.59, QED 0.38
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)Nc1ccc(O)c(NC(=O)[C@@H]2CCCN2)c1
InChIKey: HWVWBHRBALWEFC-NHBIONMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/duck/China/QJ/01(H5N1)) neuraminidase using 4-MU-NANA as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 30-60 min by fluorescence analysis
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.37, ALogP 2.33, HBA 5, HBD 4, PSA 103.6, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O.Cl
InChIKey: YMVWZCNJZKIPST-QQKBBJKVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/duck/China/QJ/01(H5N1)) neuraminidase using 4-MU-NANA as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 30-60 min by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 6, PSA 144.91, QED 0.24
Compound (SMILES): COc1ccc2nc(/N=C/c3ccc(I)cc3)sc2c1
InChIKey: FOGLIVGGLIAPFU-RQZCQDPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 102.74 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.24, ALogP 4.66, HBA 4, HBD 0, PSA 34.48, QED 0.48