lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(Nc2nc(C)cc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GVJIEVCGSQIRLS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.49, ALogP 4.72, HBA 8, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): COc1cc(Nc2cccn3cc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: DTDGCUJDBGTFHK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.48, ALogP 5.31, HBA 6, HBD 1, PSA 56.38, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(C)nc23)ccc1-n1cnc(C)c1
InChIKey: WTWKCPYLDIPNAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.4, ALogP 3.89, HBA 6, HBD 1, PSA 56.38, QED 0.62
Compound (SMILES): CCCCc1cn2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: ZDPVIKTXARJCHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.48, ALogP 4.92, HBA 6, HBD 1, PSA 56.38, QED 0.5
Compound (SMILES): COc1cc(Nc2cccn3cc(C4CCOCC4)nc23)ccc1-n1cnc(C)c1
InChIKey: JVMOONMGHIUQTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.49, ALogP 4.47, HBA 7, HBD 1, PSA 65.61, QED 0.53
Compound (SMILES): COc1cc(Nc2cccc3[nH]c(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: PCAZIKURHILOSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.46, ALogP 5.62, HBA 5, HBD 2, PSA 67.76, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1
InChIKey: PKOGOXGNANMYSK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.54, ALogP 6.67, HBA 6, HBD 1, PSA 56.9, QED 0.31
Compound (SMILES): COc1cccc(-c2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3n2C)c1
InChIKey: FYBNSZAREGIYIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.52, ALogP 5.5, HBA 7, HBD 1, PSA 66.13, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1
InChIKey: OABVPHMXGVFMQT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.47, ALogP 5.76, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: NIPRNOLKWXJBCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.51, ALogP 5.55, HBA 6, HBD 1, PSA 56.9, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(C)n3C)ccc1-n1cnc(C)c1
InChIKey: BBYCLPSSRHOZFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.42, ALogP 4.13, HBA 6, HBD 1, PSA 56.9, QED 0.6
Compound (SMILES): COc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1
InChIKey: LRQJTZQAUITTSY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.5, ALogP 5.02, HBA 6, HBD 1, PSA 56.9, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c(C)n(-c4ccc(F)cc4F)nc23)ccc1-n1cnc(C)c1
InChIKey: YPACEIHNUIXWIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.47, ALogP 5.86, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: DKRNLLWDQREMQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.49, ALogP 5.28, HBA 7, HBD 1, PSA 66.13, QED 0.4
Compound (SMILES): COc1cccc(-n2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3c2C)c1
InChIKey: HHCGWONBKCJWOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.52, ALogP 5.59, HBA 7, HBD 1, PSA 66.13, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3cn(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: UOTIXMXOYZCICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.48, ALogP 5.47, HBA 6, HBD 1, PSA 56.9, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3cn(C)nc23)ccc1-n1cnc(C)c1
InChIKey: VFBJOWURJQKUOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 56.9, QED 0.62
Compound (SMILES): COc1cc(Nc2cccn3c(-c4ccc(F)cc4)cnc23)ccc1-n1cnc(C)c1
InChIKey: QNBUSGLYJPTVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): COc1cccc(-c2cn3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: KKTKXODALPAAFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 425.49, ALogP 5.26, HBA 7, HBD 1, PSA 65.61, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccccc4)nc23)ccc1-n1cnc(C)c1
InChIKey: XCWPHVYPYBQTGC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.47, ALogP 5.25, HBA 6, HBD 1, PSA 56.38, QED 0.44
Compound (SMILES): COc1cc(Nc2cccn3c(C)c(-c4ccccc4)nc23)ccc1-n1cnc(C)c1
InChIKey: UWIHFIMRTPGRMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.49, ALogP 5.56, HBA 6, HBD 1, PSA 56.38, QED 0.41
Compound (SMILES): COc1cc(Nc2cccn3c(C)c(-c4ccccc4C(F)(F)F)nc23)ccc1-n1cnc(C)c1
InChIKey: SLWLCVIREPCKSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.49, ALogP 6.57, HBA 6, HBD 1, PSA 56.38, QED 0.31
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4cccnc4)nc23)ccc1-n1cnc(C)c1
InChIKey: BCTORKUXVGTWJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.45, ALogP 4.64, HBA 7, HBD 1, PSA 69.27, QED 0.47
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: MCKKZFLYGFKKCU-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 1.79, HBA 6, HBD 2, PSA 80.41, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1
InChIKey: BSDAIAUGUUFZOR-INIZCTEOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 1.35, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCCN1
InChIKey: OLOFNTFJYWPNBX-KRWDZBQOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 1.74, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: WYJACLVBUWRJLU-HNNXBMFYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 2.16, HBA 7, HBD 2, PSA 98.51, QED 0.74
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)cnc1-n1cnc(C)c1
InChIKey: IPLJMLVASBJBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)nc2)cn1
InChIKey: SBMTYDPNLHAVKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cn2)cn1
InChIKey: XZGMRTZEDNSSBH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cc2F)cn1
InChIKey: XFFCCMXGPAYYCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.45, ALogP 5.76, HBA 5, HBD 1, PSA 47.67, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: RQPNQHQLEYYZLR-IBGZPJMESA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 3.66, HBA 7, HBD 2, PSA 98.51, QED 0.59
Compound (SMILES): CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: BOKKWNSMWLUXRI-NZVBXONLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 2.29, HBA 5, HBD 1, PSA 60.18, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: LSVKCPQHAJJUHD-NZVBXONLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): CCCCn1cc2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: JXUYBLOQORRIJO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.48, ALogP 5.08, HBA 6, HBD 1, PSA 56.9, QED 0.49
Compound (SMILES): COc1cc(Nc2cccc3oc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: IORHEWUNLZVUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 5289 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.44, ALogP 5.88, HBA 6, HBD 1, PSA 65.11, QED 0.39
Compound (SMILES): COc1ccccc1-c1nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc2o1
InChIKey: RCSXZCSMRDNFEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 426.48, ALogP 5.75, HBA 7, HBD 1, PSA 74.34, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3oc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: NPYAHWBZOQFCKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.47, ALogP 5.8, HBA 6, HBD 1, PSA 65.11, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3oc(CC(C)C)nc23)ccc1-n1cnc(C)c1
InChIKey: KLANZYRAJYUNCV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.46, ALogP 5.27, HBA 6, HBD 1, PSA 65.11, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ncc1-n1cnc(C)c1
InChIKey: HZBCNIXRPWTDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GDJPLNOSDZIINK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1nc(Nc2nc(C)cc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GVJIEVCGSQIRLS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.49, ALogP 4.72, HBA 8, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): COc1cc(Nc2cccn3cc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: DTDGCUJDBGTFHK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.48, ALogP 5.31, HBA 6, HBD 1, PSA 56.38, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(C)nc23)ccc1-n1cnc(C)c1
InChIKey: WTWKCPYLDIPNAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.4, ALogP 3.89, HBA 6, HBD 1, PSA 56.38, QED 0.62
Compound (SMILES): CCCCc1cn2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: ZDPVIKTXARJCHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.48, ALogP 4.92, HBA 6, HBD 1, PSA 56.38, QED 0.5
Compound (SMILES): COc1cc(Nc2cccn3cc(C4CCOCC4)nc23)ccc1-n1cnc(C)c1
InChIKey: JVMOONMGHIUQTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.49, ALogP 4.47, HBA 7, HBD 1, PSA 65.61, QED 0.53
Compound (SMILES): COc1cc(Nc2cccc3[nH]c(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: PCAZIKURHILOSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.46, ALogP 5.62, HBA 5, HBD 2, PSA 67.76, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1
InChIKey: PKOGOXGNANMYSK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.54, ALogP 6.67, HBA 6, HBD 1, PSA 56.9, QED 0.31
Compound (SMILES): COc1cccc(-c2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3n2C)c1
InChIKey: FYBNSZAREGIYIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.52, ALogP 5.5, HBA 7, HBD 1, PSA 66.13, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1
InChIKey: OABVPHMXGVFMQT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.47, ALogP 5.76, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: NIPRNOLKWXJBCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.51, ALogP 5.55, HBA 6, HBD 1, PSA 56.9, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(C)n3C)ccc1-n1cnc(C)c1
InChIKey: BBYCLPSSRHOZFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.42, ALogP 4.13, HBA 6, HBD 1, PSA 56.9, QED 0.6
Compound (SMILES): COc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1
InChIKey: LRQJTZQAUITTSY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.5, ALogP 5.02, HBA 6, HBD 1, PSA 56.9, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c(C)n(-c4ccc(F)cc4F)nc23)ccc1-n1cnc(C)c1
InChIKey: YPACEIHNUIXWIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.47, ALogP 5.86, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: DKRNLLWDQREMQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.49, ALogP 5.28, HBA 7, HBD 1, PSA 66.13, QED 0.4
Compound (SMILES): COc1cccc(-n2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3c2C)c1
InChIKey: HHCGWONBKCJWOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.52, ALogP 5.59, HBA 7, HBD 1, PSA 66.13, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3cn(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: UOTIXMXOYZCICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.48, ALogP 5.47, HBA 6, HBD 1, PSA 56.9, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3cn(C)nc23)ccc1-n1cnc(C)c1
InChIKey: VFBJOWURJQKUOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 56.9, QED 0.62
Compound (SMILES): COc1cc(Nc2cccn3c(-c4ccc(F)cc4)cnc23)ccc1-n1cnc(C)c1
InChIKey: QNBUSGLYJPTVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): COc1cccc(-c2cn3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: KKTKXODALPAAFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 425.49, ALogP 5.26, HBA 7, HBD 1, PSA 65.61, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccccc4)nc23)ccc1-n1cnc(C)c1
InChIKey: XCWPHVYPYBQTGC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.47, ALogP 5.25, HBA 6, HBD 1, PSA 56.38, QED 0.44
Compound (SMILES): COc1cc(Nc2cccn3c(C)c(-c4ccccc4)nc23)ccc1-n1cnc(C)c1
InChIKey: UWIHFIMRTPGRMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.49, ALogP 5.56, HBA 6, HBD 1, PSA 56.38, QED 0.41
Compound (SMILES): COc1cc(Nc2cccn3c(C)c(-c4ccccc4C(F)(F)F)nc23)ccc1-n1cnc(C)c1
InChIKey: SLWLCVIREPCKSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.49, ALogP 6.57, HBA 6, HBD 1, PSA 56.38, QED 0.31
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4cccnc4)nc23)ccc1-n1cnc(C)c1
InChIKey: BCTORKUXVGTWJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.45, ALogP 4.64, HBA 7, HBD 1, PSA 69.27, QED 0.47
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: MCKKZFLYGFKKCU-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 1.79, HBA 6, HBD 2, PSA 80.41, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1
InChIKey: BSDAIAUGUUFZOR-INIZCTEOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 1.35, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCCN1
InChIKey: OLOFNTFJYWPNBX-KRWDZBQOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 1.74, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: WYJACLVBUWRJLU-HNNXBMFYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 2.16, HBA 7, HBD 2, PSA 98.51, QED 0.74
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)cnc1-n1cnc(C)c1
InChIKey: IPLJMLVASBJBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)nc2)cn1
InChIKey: SBMTYDPNLHAVKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cn2)cn1
InChIKey: XZGMRTZEDNSSBH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cc2F)cn1
InChIKey: XFFCCMXGPAYYCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.45, ALogP 5.76, HBA 5, HBD 1, PSA 47.67, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: RQPNQHQLEYYZLR-IBGZPJMESA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 3.66, HBA 7, HBD 2, PSA 98.51, QED 0.59
Compound (SMILES): CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: BOKKWNSMWLUXRI-NZVBXONLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 2.29, HBA 5, HBD 1, PSA 60.18, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: LSVKCPQHAJJUHD-NZVBXONLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): CCCCn1cc2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: JXUYBLOQORRIJO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.48, ALogP 5.08, HBA 6, HBD 1, PSA 56.9, QED 0.49
Compound (SMILES): COc1cc(Nc2cccc3oc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: IORHEWUNLZVUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 5289 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.44, ALogP 5.88, HBA 6, HBD 1, PSA 65.11, QED 0.39
Compound (SMILES): COc1ccccc1-c1nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc2o1
InChIKey: RCSXZCSMRDNFEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 426.48, ALogP 5.75, HBA 7, HBD 1, PSA 74.34, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3oc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: NPYAHWBZOQFCKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.47, ALogP 5.8, HBA 6, HBD 1, PSA 65.11, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3oc(CC(C)C)nc23)ccc1-n1cnc(C)c1
InChIKey: KLANZYRAJYUNCV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.46, ALogP 5.27, HBA 6, HBD 1, PSA 65.11, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ncc1-n1cnc(C)c1
InChIKey: HZBCNIXRPWTDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GDJPLNOSDZIINK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1nc(Nc2nc(C)cc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GVJIEVCGSQIRLS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.49, ALogP 4.72, HBA 8, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): COc1cc(Nc2cccn3cc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: DTDGCUJDBGTFHK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.48, ALogP 5.31, HBA 6, HBD 1, PSA 56.38, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(C)nc23)ccc1-n1cnc(C)c1
InChIKey: WTWKCPYLDIPNAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.4, ALogP 3.89, HBA 6, HBD 1, PSA 56.38, QED 0.62
Compound (SMILES): CCCCc1cn2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: ZDPVIKTXARJCHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.48, ALogP 4.92, HBA 6, HBD 1, PSA 56.38, QED 0.5
Compound (SMILES): COc1cc(Nc2cccn3cc(C4CCOCC4)nc23)ccc1-n1cnc(C)c1
InChIKey: JVMOONMGHIUQTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.49, ALogP 4.47, HBA 7, HBD 1, PSA 65.61, QED 0.53
Compound (SMILES): COc1cc(Nc2cccc3[nH]c(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: PCAZIKURHILOSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.46, ALogP 5.62, HBA 5, HBD 2, PSA 67.76, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1
InChIKey: PKOGOXGNANMYSK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.54, ALogP 6.67, HBA 6, HBD 1, PSA 56.9, QED 0.31
Compound (SMILES): COc1cccc(-c2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3n2C)c1
InChIKey: FYBNSZAREGIYIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.52, ALogP 5.5, HBA 7, HBD 1, PSA 66.13, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1
InChIKey: OABVPHMXGVFMQT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.47, ALogP 5.76, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: NIPRNOLKWXJBCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.51, ALogP 5.55, HBA 6, HBD 1, PSA 56.9, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(C)n3C)ccc1-n1cnc(C)c1
InChIKey: BBYCLPSSRHOZFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.42, ALogP 4.13, HBA 6, HBD 1, PSA 56.9, QED 0.6
Compound (SMILES): COc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1
InChIKey: LRQJTZQAUITTSY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.5, ALogP 5.02, HBA 6, HBD 1, PSA 56.9, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c(C)n(-c4ccc(F)cc4F)nc23)ccc1-n1cnc(C)c1
InChIKey: YPACEIHNUIXWIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.47, ALogP 5.86, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: DKRNLLWDQREMQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.49, ALogP 5.28, HBA 7, HBD 1, PSA 66.13, QED 0.4