lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): O=C(NCCO)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: FMAUVBTYAZVBCK-NTEUORMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.14, ALogP 0.64, HBA 5, HBD 4, PSA 102.15, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41