lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 40 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1cccc(O)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: YIBYYTAOLGAOES-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.82, ALogP 4.98, HBA 4, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: FZDTUJIPXUKHEY-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 570.86, ALogP 5.75, HBA 3, HBD 3, PSA 102.5, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c3cccs3)C(=O)O)c2Cl)C1
InChIKey: YAILVWWASWJOIF-AWEZNQCLSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.36, ALogP 2.57, HBA 5, HBD 3, PSA 115.81, QED 0.58
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1CCCCC1)C2)C(=O)O)c1cccs1
InChIKey: VRWJKJNCBWQPHY-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.48, ALogP 4.13, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)O)c1cccs1
InChIKey: YIIHVSKSGPYBER-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 588.47, ALogP 3.8, HBA 6, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1
InChIKey: HMHSDFNVSYBUNO-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIKey: ODBJFDPUTWIUAM-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 614.51, ALogP 5.09, HBA 7, HBD 2, PSA 117.95, QED 0.27
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IQSMIRXXGWOMKC-SLCIXIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.53, ALogP 4.38, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-NVIPHDJISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LCFFBPYMODXLDG-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: UQQSXPCXIFVWLI-ORQKMDSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.58, ALogP 5.11, HBA 6, HBD 0, PSA 62.96, QED 0.47
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: GPILJWGVEGGWAL-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.54, ALogP 3.86, HBA 7, HBD 1, PSA 80.98, QED 0.39
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: HAOZYCZGGXDUON-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.57, ALogP 4.25, HBA 7, HBD 1, PSA 80.98, QED 0.36
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-OMMIQNFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-JVMBGAFUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-QLTNSANVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(N)N(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KATUCNQVHONSJC-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.43, ALogP 3.03, HBA 6, HBD 1, PSA 85.74, QED 0.66
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: DJABFSKRSPBFDM-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.49, ALogP 3.68, HBA 6, HBD 1, PSA 71.75, QED 0.6
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: LGIDSVCNVDQXNT-XKZIYDEJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.54, ALogP 4.46, HBA 6, HBD 1, PSA 71.75, QED 0.4
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZNFTZRVADOGMD-BFHGZXLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.46, ALogP 2.56, HBA 7, HBD 2, PSA 105.97, QED 0.58
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CO)c1ccc(F)cc1
InChIKey: FVOUGNPGWVEFME-VMOHIOPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LZULQSAJDCFRRV-DEWISIQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.49, ALogP 2.95, HBA 7, HBD 2, PSA 105.97, QED 0.54
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CCO)c1ccc(F)cc1
InChIKey: FRAVILAPAIZGCB-WCCCRJGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.48
Compound (SMILES): COc1cc(/C=c2/c(=O)n([C@@H](C)c3ccc(F)cc3)c3n2CCCN=3)ccc1-n1cnc(C)c1
InChIKey: OEVXYVYGPGNUGW-QRAWFLTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.53, ALogP 2.75, HBA 7, HBD 0, PSA 66.34, QED 0.46
Compound (SMILES): COc1cc(/C=C2\N=C3NCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: NMWVRADAQAHSLL-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 417.44, ALogP 3.21, HBA 6, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: NVUWOZMHNGMBRF-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.5, ALogP 3.94, HBA 6, HBD 0, PSA 62.96, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C3NCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: XNJFOLAVDFJKKX-ODLFYWEKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.47, ALogP 3.6, HBA 6, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): CCN1CCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: XCRRUUOQYAEVSX-BKUYFWCQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.53, ALogP 4.33, HBA 6, HBD 0, PSA 62.96, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C3NCCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: DXWQSSGEGUJTAI-NDENLUEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.5, ALogP 3.99, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(Cc2c[nH]c(=N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: ABWOMWXVKUSNFU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.49, ALogP 3.5, HBA 6, HBD 2, PSA 88.69, QED 0.49
Compound (SMILES): COc1cc([C@H](O)C2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: YNUVMEAHUNFWMQ-NJNIZPKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.5, ALogP 3.11, HBA 6, HBD 3, PSA 103.47, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)N([C@@H](C)c3ccc(F)cc3)C(=N)NC2(C)C)ccc1-n1cnc(C)c1
InChIKey: GHENKTDSKXRLKR-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 461.54, ALogP 4.62, HBA 5, HBD 2, PSA 83.24, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 40 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IQSMIRXXGWOMKC-SLCIXIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.53, ALogP 4.38, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-NVIPHDJISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LCFFBPYMODXLDG-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: UQQSXPCXIFVWLI-ORQKMDSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.58, ALogP 5.11, HBA 6, HBD 0, PSA 62.96, QED 0.47
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: GPILJWGVEGGWAL-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.54, ALogP 3.86, HBA 7, HBD 1, PSA 80.98, QED 0.39
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: HAOZYCZGGXDUON-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.57, ALogP 4.25, HBA 7, HBD 1, PSA 80.98, QED 0.36
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-OMMIQNFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-JVMBGAFUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-QLTNSANVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(N)N(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KATUCNQVHONSJC-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.43, ALogP 3.03, HBA 6, HBD 1, PSA 85.74, QED 0.66
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: DJABFSKRSPBFDM-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.49, ALogP 3.68, HBA 6, HBD 1, PSA 71.75, QED 0.6
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: LGIDSVCNVDQXNT-XKZIYDEJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.54, ALogP 4.46, HBA 6, HBD 1, PSA 71.75, QED 0.4
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZNFTZRVADOGMD-BFHGZXLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.46, ALogP 2.56, HBA 7, HBD 2, PSA 105.97, QED 0.58
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CO)c1ccc(F)cc1
InChIKey: FVOUGNPGWVEFME-VMOHIOPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LZULQSAJDCFRRV-DEWISIQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.49, ALogP 2.95, HBA 7, HBD 2, PSA 105.97, QED 0.54
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CCO)c1ccc(F)cc1
InChIKey: FRAVILAPAIZGCB-WCCCRJGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.48
Compound (SMILES): COc1cc(/C=c2/c(=O)n([C@@H](C)c3ccc(F)cc3)c3n2CCCN=3)ccc1-n1cnc(C)c1
InChIKey: OEVXYVYGPGNUGW-QRAWFLTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.53, ALogP 2.75, HBA 7, HBD 0, PSA 66.34, QED 0.46
Compound (SMILES): COc1cc(/C=C2\N=C3NCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: NMWVRADAQAHSLL-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 417.44, ALogP 3.21, HBA 6, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: NVUWOZMHNGMBRF-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.5, ALogP 3.94, HBA 6, HBD 0, PSA 62.96, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C3NCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: XNJFOLAVDFJKKX-ODLFYWEKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.47, ALogP 3.6, HBA 6, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): CCN1CCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: XCRRUUOQYAEVSX-BKUYFWCQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.53, ALogP 4.33, HBA 6, HBD 0, PSA 62.96, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C3NCCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: DXWQSSGEGUJTAI-NDENLUEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.5, ALogP 3.99, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(Cc2c[nH]c(=N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: ABWOMWXVKUSNFU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.49, ALogP 3.5, HBA 6, HBD 2, PSA 88.69, QED 0.49
Compound (SMILES): COc1cc([C@H](O)C2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: YNUVMEAHUNFWMQ-NJNIZPKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.5, ALogP 3.11, HBA 6, HBD 3, PSA 103.47, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)N([C@@H](C)c3ccc(F)cc3)C(=N)NC2(C)C)ccc1-n1cnc(C)c1
InChIKey: GHENKTDSKXRLKR-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 461.54, ALogP 4.62, HBA 5, HBD 2, PSA 83.24, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 40 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IQSMIRXXGWOMKC-SLCIXIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.53, ALogP 4.38, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-NVIPHDJISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LCFFBPYMODXLDG-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: UQQSXPCXIFVWLI-ORQKMDSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.58, ALogP 5.11, HBA 6, HBD 0, PSA 62.96, QED 0.47
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: GPILJWGVEGGWAL-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.54, ALogP 3.86, HBA 7, HBD 1, PSA 80.98, QED 0.39
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: HAOZYCZGGXDUON-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.57, ALogP 4.25, HBA 7, HBD 1, PSA 80.98, QED 0.36
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5