lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCS(=O)(=O)O)cc21
InChIKey: BEUBNLLZYYRDHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 403.54, ALogP 5.42, HBA 4, HBD 1, PSA 68.53, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCO)cc21
InChIKey: SSDNYCSBEFGZCJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.48, ALogP 5.53, HBA 3, HBD 1, PSA 34.39, QED 0.49
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN(C)C)cc21
InChIKey: YNYWHWDEGPWQIS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.55, ALogP 6.1, HBA 3, HBD 0, PSA 17.4, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCNC=O)cc21
InChIKey: VXTOMGNCYHMCBK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.51, ALogP 5.28, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc21
InChIKey: ODCHUJYIVGJQKV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.51, ALogP 7.01, HBA 4, HBD 0, PSA 51.54, QED 0.2
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21
InChIKey: NKJRLYBQJCAGMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 381.47, ALogP 5.43, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(CCC(=O)O)c(OCC(=O)O)cc21
InChIKey: ZVEJTPACEWXXBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 5.64, HBA 4, HBD 2, PSA 88.76, QED 0.35
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(CO)c(OCCO)cc21
InChIKey: MXZYMNLSQPAQTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.51, ALogP 5.02, HBA 4, HBD 2, PSA 54.62, QED 0.47
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCc3ccccc3)cc21
InChIKey: JXZFLDHLLXGLQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.06, ALogP 8.66, HBA 3, HBD 0, PSA 31.23, QED 0.16
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OC)cc21
InChIKey: CRWYRFRHYWAFHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.96, ALogP 7.08, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCC)cc21
InChIKey: DWSPIBRQLOFBAG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.99, ALogP 7.48, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC)cc21
InChIKey: NOKJUWYVFDXNGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.49, ALogP 5.71, HBA 4, HBD 0, PSA 40.46, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)(C)C)cc21
InChIKey: MIHHRPFVINHQPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.57, ALogP 6.88, HBA 4, HBD 0, PSA 40.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21
InChIKey: LTDTZMJWUVQVQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.57, ALogP 6.73, HBA 4, HBD 0, PSA 40.46, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21
InChIKey: AKOXZFJZEKKQHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.5, ALogP 5.52, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC)cc21
InChIKey: HHBHKIVNROYFAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.52, ALogP 6.1, HBA 4, HBD 0, PSA 40.46, QED 0.3
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21
InChIKey: LCGBKYAJFCQAAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.54, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: OCWYFYWZXXLIND-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ncc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: UIZLOCWDIYJMRY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: BXAPMBNECRYOIY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: REXNFLCGRFWSTO-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MQWYRZOYJKGVFJ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 5.63, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MDGNQMAYLSQIRS-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.49, ALogP 5.02, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ZUFUTXGOVRMEQA-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.42, ALogP 4.55, HBA 7, HBD 1, PSA 78, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: ZFLZIPAIKWZUSL-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2N(C)C)cn1
InChIKey: ODNZWAHAPAWQBC-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 5.62, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2-c2ccccc2)cn1
InChIKey: AJQPFWLUWDHKQO-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.3
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2C)cn1
InChIKey: LXUGEDPOWJIMOV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 5.86, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2Cl)cn1
InChIKey: KSXKPSRWWDZCFL-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.89, ALogP 6.21, HBA 4, HBD 1, PSA 42.74, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: JTOQQOUDTWWNBM-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.5, ALogP 5.95, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2OC(C)C)cn1
InChIKey: YBLMUAJROLCROR-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.53, ALogP 6.34, HBA 5, HBD 1, PSA 51.97, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1cc(C)ns1
InChIKey: KLYGHFLJLWYYNI-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.53, ALogP 6.5, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnnc1
InChIKey: UAHGFKVJYBCXCK-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.46, ALogP 5.53, HBA 5, HBD 1, PSA 59.93, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1sc(C)nc1C
InChIKey: QVRIPQOOVMQPMR-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.55, ALogP 6.81, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
InChIKey: OHVTZEBCMPVYRS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 6.44, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SNUWMFKTNXRPDM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: KMEOYPGTFKFRIU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: BUUSMCXWJODWGQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: AWEMWUWHNYCICC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: IQSQCPMGGRPOBO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: HZAPYSMRYZAAMC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RIUNQSHAGGLFPV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ISXXEQSWBNIUKX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DLTVVRXWOBVXKR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: WWYBLKJQTZEQJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MNTCOTRECJTQGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SNUWMFKTNXRPDM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: KMEOYPGTFKFRIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: BUUSMCXWJODWGQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: AWEMWUWHNYCICC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: IQSQCPMGGRPOBO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: HZAPYSMRYZAAMC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PFIMMJZGVMTLHR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RIUNQSHAGGLFPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ISXXEQSWBNIUKX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DLTVVRXWOBVXKR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: WWYBLKJQTZEQJI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MNTCOTRECJTQGA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PFIMMJZGVMTLHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: OCWYFYWZXXLIND-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ncc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: UIZLOCWDIYJMRY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: BXAPMBNECRYOIY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: REXNFLCGRFWSTO-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MQWYRZOYJKGVFJ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.5, ALogP 5.63, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MDGNQMAYLSQIRS-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.49, ALogP 5.02, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ZUFUTXGOVRMEQA-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 393.42, ALogP 4.55, HBA 7, HBD 1, PSA 78, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: ZFLZIPAIKWZUSL-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2N(C)C)cn1
InChIKey: ODNZWAHAPAWQBC-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.52, ALogP 5.62, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2-c2ccccc2)cn1
InChIKey: AJQPFWLUWDHKQO-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.3
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2C)cn1
InChIKey: LXUGEDPOWJIMOV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 5.86, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2Cl)cn1
InChIKey: KSXKPSRWWDZCFL-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.89, ALogP 6.21, HBA 4, HBD 1, PSA 42.74, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: JTOQQOUDTWWNBM-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.5, ALogP 5.95, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2OC(C)C)cn1
InChIKey: YBLMUAJROLCROR-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.53, ALogP 6.34, HBA 5, HBD 1, PSA 51.97, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1cc(C)ns1
InChIKey: KLYGHFLJLWYYNI-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.53, ALogP 6.5, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnnc1
InChIKey: UAHGFKVJYBCXCK-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.46, ALogP 5.53, HBA 5, HBD 1, PSA 59.93, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1sc(C)nc1C
InChIKey: QVRIPQOOVMQPMR-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.55, ALogP 6.81, HBA 5, HBD 1, PSA 47.04, QED 0.36