lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.47, ALogP 4.53, HBA 7, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: GCWKPLVSTRZKQS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 486.43, ALogP 3.45, HBA 8, HBD 0, PSA 94.62, QED 0.41
Compound (SMILES): COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.46, ALogP 3.46, HBA 9, HBD 0, PSA 103.85, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JEZPTRWWXISMOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.47, ALogP 3.57, HBA 7, HBD 1, PSA 86.86, QED 0.55
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SODNOGGJVPEWAA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.5, ALogP 3.6, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FZHXXZPDCPJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 460.51, ALogP 3.94, HBA 7, HBD 0, PSA 78.07, QED 0.44
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SJBGKCDSJWOJOX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.5, ALogP 4.23, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XTDMUNFAEQAMTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.49, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BIACFOILHHDYPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MPGWLSFOOKKDCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.59, ALogP 5.17, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccn4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SYTQVBJCLATNKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccncc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQDZFOKVKVPDTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4cccnc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FAYOGIJNAUXBTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: ZEEYTCIVXHYJDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.59, ALogP 4, HBA 8, HBD 0, PSA 87.3, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@H](C)c4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CCOCBFYPTBYLCA-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.52, ALogP 5.09, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CSc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BDPWCXFVWOLMFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.53, ALogP 4.69, HBA 8, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(C3(C)CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: PJNQFGKOVMHLON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 510.52, ALogP 4.7, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc5ccccc45)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AMACJRIXBHCKJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.55, ALogP 5.68, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1cc(-c2cn(C3CCc4cc(F)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CBPJZDLIEBEKGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cc(F)cc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GDJGWHBXDHGOBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc(Br)c4F)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HXLYXVBIWJFTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.38, ALogP 5.43, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(C3CCc4ncccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQFRXFCQVGSWCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4cccnc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SWABPIOJBAZFDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CC[C@@H]4CCCC[C@H]4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGXFNNLJOOPIOL-YRVHRZEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.64, ALogP 5.37, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP751 assessed as inhibition of intracellular amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.83, ALogP 7.33, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CC(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: BVLMNAGIBUYCDM-AHRSYUTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SKNBE-2 cells assessed as inhibition of intracellular amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.49, ALogP 7.08, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C
InChIKey: BEYPGMAMRURLMJ-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C(F)(F)F)c1
InChIKey: YJEIYMYBIKBHEC-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.45, ALogP 5.38, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1
InChIKey: QZKUUTWEUPOQOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 567.47, ALogP 6.27, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.47, ALogP 4.53, HBA 7, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: GCWKPLVSTRZKQS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.45, HBA 8, HBD 0, PSA 94.62, QED 0.41
Compound (SMILES): COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 516.46, ALogP 3.46, HBA 9, HBD 0, PSA 103.85, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JEZPTRWWXISMOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.47, ALogP 3.57, HBA 7, HBD 1, PSA 86.86, QED 0.55
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SODNOGGJVPEWAA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.5, ALogP 3.6, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FZHXXZPDCPJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.51, ALogP 3.94, HBA 7, HBD 0, PSA 78.07, QED 0.44
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SJBGKCDSJWOJOX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.5, ALogP 4.23, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XTDMUNFAEQAMTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.49, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BIACFOILHHDYPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MPGWLSFOOKKDCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.59, ALogP 5.17, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccn4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SYTQVBJCLATNKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccncc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQDZFOKVKVPDTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4cccnc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FAYOGIJNAUXBTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: ZEEYTCIVXHYJDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 498.59, ALogP 4, HBA 8, HBD 0, PSA 87.3, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@H](C)c4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CCOCBFYPTBYLCA-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.52, ALogP 5.09, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CSc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BDPWCXFVWOLMFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.53, ALogP 4.69, HBA 8, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(C3(C)CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: PJNQFGKOVMHLON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.52, ALogP 4.7, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc5ccccc45)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AMACJRIXBHCKJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 546.55, ALogP 5.68, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1cc(-c2cn(C3CCc4cc(F)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CBPJZDLIEBEKGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cc(F)cc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GDJGWHBXDHGOBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc(Br)c4F)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HXLYXVBIWJFTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 593.38, ALogP 5.43, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(C3CCc4ncccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQFRXFCQVGSWCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4cccnc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SWABPIOJBAZFDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CC[C@@H]4CCCC[C@H]4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGXFNNLJOOPIOL-YRVHRZEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.64, ALogP 5.37, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as inhibition of amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.83, ALogP 7.33, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C
InChIKey: BEYPGMAMRURLMJ-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C(F)(F)F)c1
InChIKey: YJEIYMYBIKBHEC-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 568.45, ALogP 5.38, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1
InChIKey: QZKUUTWEUPOQOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 567.47, ALogP 6.27, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.47, ALogP 4.53, HBA 7, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: GCWKPLVSTRZKQS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 486.43, ALogP 3.45, HBA 8, HBD 0, PSA 94.62, QED 0.41
Compound (SMILES): COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.46, ALogP 3.46, HBA 9, HBD 0, PSA 103.85, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 in human RT112 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-SWZDEWTPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 4253.71
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: VMZMNAABQBOLAK-DBILLSOUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 807.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1047.23
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-SWZDEWTPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 4253.71
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: VMZMNAABQBOLAK-DBILLSOUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1047.23
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Cyclin-dependent kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15131
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48