lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP assessed as increase in amyloid beta-38 secretion after 22 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)cn1
InChIKey: IGZIDVMYUOUZCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.52, ALogP 5.85, HBA 5, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2F)cn1
InChIKey: QYUHVBYDLCRTAW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.51, ALogP 5.99, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: VFSGAZRYSCNFDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2O)cn1
InChIKey: NMEDFVVNIWNBMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.52, ALogP 5.55, HBA 6, HBD 2, PSA 62.97, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C#N)cn1
InChIKey: JKQKZAGRTPPFMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.53, ALogP 5.72, HBA 6, HBD 1, PSA 66.53, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIKey: SUEFYOULMNCZTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.55, ALogP 6.16, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIKey: PFQWGJQJDPLXOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.97, ALogP 6.5, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIKey: GXSBCRAZHCYUOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 454.52, ALogP 6.87, HBA 5, HBD 1, PSA 42.74, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)o1
InChIKey: RDTBCENVWRYVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.53, ALogP 6.33, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
InChIKey: BNPXUXWEQBYHQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIKey: VGHUJEFEILOOKQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnn(C)c1
InChIKey: PYFJTKHXSSJANR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.55, ALogP 5.76, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)s1
InChIKey: VDFJAGJWYNXAEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.6, ALogP 6.8, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1sc(C)nc1C
InChIKey: SDURVYPKHDBFKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.63, ALogP 7.1, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C#N
InChIKey: IEXQJJHEJSWUMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.47, ALogP 5.24, HBA 5, HBD 1, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: SCADVQHRRKSBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.51, ALogP 6.32, HBA 5, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: MXADHTDBGAEFOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.54, ALogP 6.63, HBA 5, HBD 1, PSA 50.95, QED 0.42
Compound (SMILES): Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: ZXQCCIHUTQZQLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.56, ALogP 6.18, HBA 6, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIKey: QVXKOSZHSRZAMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-40 secretion after 22 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP assessed as increase in amyloid beta-38 secretion after 22 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)cn1
InChIKey: IGZIDVMYUOUZCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.52, ALogP 5.85, HBA 5, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2F)cn1
InChIKey: QYUHVBYDLCRTAW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.51, ALogP 5.99, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: VFSGAZRYSCNFDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2O)cn1
InChIKey: NMEDFVVNIWNBMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.52, ALogP 5.55, HBA 6, HBD 2, PSA 62.97, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C#N)cn1
InChIKey: JKQKZAGRTPPFMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.53, ALogP 5.72, HBA 6, HBD 1, PSA 66.53, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIKey: SUEFYOULMNCZTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.55, ALogP 6.16, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIKey: PFQWGJQJDPLXOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.97, ALogP 6.5, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIKey: GXSBCRAZHCYUOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 454.52, ALogP 6.87, HBA 5, HBD 1, PSA 42.74, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)o1
InChIKey: RDTBCENVWRYVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.53, ALogP 6.33, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
InChIKey: BNPXUXWEQBYHQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIKey: VGHUJEFEILOOKQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnn(C)c1
InChIKey: PYFJTKHXSSJANR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.55, ALogP 5.76, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)s1
InChIKey: VDFJAGJWYNXAEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.6, ALogP 6.8, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1sc(C)nc1C
InChIKey: SDURVYPKHDBFKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.63, ALogP 7.1, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C#N
InChIKey: IEXQJJHEJSWUMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.47, ALogP 5.24, HBA 5, HBD 1, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: SCADVQHRRKSBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.51, ALogP 6.32, HBA 5, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: MXADHTDBGAEFOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.54, ALogP 6.63, HBA 5, HBD 1, PSA 50.95, QED 0.42
Compound (SMILES): Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: ZXQCCIHUTQZQLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.56, ALogP 6.18, HBA 6, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIKey: QVXKOSZHSRZAMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-40 secretion after 22 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP assessed as increase in amyloid beta-38 secretion after 22 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)cn1
InChIKey: IGZIDVMYUOUZCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.52, ALogP 5.85, HBA 5, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2F)cn1
InChIKey: QYUHVBYDLCRTAW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.51, ALogP 5.99, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: VFSGAZRYSCNFDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2O)cn1
InChIKey: NMEDFVVNIWNBMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.52, ALogP 5.55, HBA 6, HBD 2, PSA 62.97, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C#N)cn1
InChIKey: JKQKZAGRTPPFMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.53, ALogP 5.72, HBA 6, HBD 1, PSA 66.53, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIKey: SUEFYOULMNCZTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.55, ALogP 6.16, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIKey: PFQWGJQJDPLXOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.97, ALogP 6.5, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIKey: GXSBCRAZHCYUOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 454.52, ALogP 6.87, HBA 5, HBD 1, PSA 42.74, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)o1
InChIKey: RDTBCENVWRYVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.53, ALogP 6.33, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
InChIKey: BNPXUXWEQBYHQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIKey: VGHUJEFEILOOKQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnn(C)c1
InChIKey: PYFJTKHXSSJANR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.55, ALogP 5.76, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)s1
InChIKey: VDFJAGJWYNXAEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.6, ALogP 6.8, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1sc(C)nc1C
InChIKey: SDURVYPKHDBFKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.63, ALogP 7.1, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C#N
InChIKey: IEXQJJHEJSWUMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.47, ALogP 5.24, HBA 5, HBD 1, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: SCADVQHRRKSBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.51, ALogP 6.32, HBA 5, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: MXADHTDBGAEFOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.54, ALogP 6.63, HBA 5, HBD 1, PSA 50.95, QED 0.42
Compound (SMILES): Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: ZXQCCIHUTQZQLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.56, ALogP 6.18, HBA 6, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIKey: QVXKOSZHSRZAMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-40 secretion after 22 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP assessed as increase in amyloid beta-38 secretion after 22 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38