lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)N[C@H]2CCC[C@H]3CC[C@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-BTFPBAQTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74