lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-TXWZOQMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-HCLFYLLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-VUPRUQKZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-NILGRDHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ZVQADJZRUKIVDU-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.47, ALogP 4.56, HBA 6, HBD 0, PSA 68.95, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3CCON=C23)ccc1-n1cnc(C)c1
InChIKey: PXKJCAGNTGYOSL-MHWRWJLKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.41, ALogP 3.01, HBA 6, HBD 0, PSA 51.88, QED 0.86
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)CON=C23)ccc1-n1cnc(C)c1
InChIKey: OUGPFPUBTIPZKQ-OVCLIPMQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.54, HBA 6, HBD 0, PSA 68.95, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: RZJFAXNLNLKCSK-ACEGTKJHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.49, ALogP 4.04, HBA 6, HBD 0, PSA 51.88, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(C)C)ccc1-n1cnc(C)c1
InChIKey: SEMGDCNPEKJXOY-FHTAPLDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIKey: NZIUOHIPZKVYDE-LAINMTBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.77
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SIOAZNRGFZWGSW-FNUHDPNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 3.81, HBA 7, HBD 0, PSA 61.11, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: VEMJBOHGJBKGOD-BDBSJLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3COCc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: HDEVFDLQJIGYKU-NXAROGRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: NKUHIYVIEOLYJK-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.98, ALogP 4.77, HBA 7, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: GEAXGUUWFUZNAF-YQZDYSOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): CCc1csc(C[C@H]2CON=C3/C(=C/c4ccc(-n5cnc(C)c5)c(OC)c4)CCCN32)n1
InChIKey: YSQHNBXDPUPJFX-KEBMYNNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.61, ALogP 4.64, HBA 8, HBD 0, PSA 64.77, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1cnc(C)c1
InChIKey: XGLHBBPMZOSNID-JIARHERNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 2.43, HBA 8, HBD 0, PSA 86.02, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: IRTNKWBTUHFICV-ZVANETARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.01, ALogP 4.46, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: PXTKGOXMNWSPGV-HNLWVNFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.54, ALogP 2.71, HBA 8, HBD 0, PSA 64.35, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: OZZJJWOEGIXICC-JFLYLQGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.58, ALogP 3.78, HBA 7, HBD 0, PSA 72.19, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SDOYMBSOCUJCJG-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GKXRXBPNFZXEEM-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.53, ALogP 5.07, HBA 6, HBD 0, PSA 51.88, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JZXNBTGPYQFHEX-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.53, ALogP 4.04, HBA 7, HBD 1, PSA 72.11, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VLECNDVZIJTJSV-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.54, ALogP 4.83, HBA 7, HBD 0, PSA 61.11, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VPTXYIKCPMXAFX-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.51, ALogP 4.79, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO)ON=C23)ccc1-n1cnc(C)c1
InChIKey: OTBWYRJPGOMZMS-LZYBPNLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: IFISGXQRPUCOIA-XHLNEMQHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 606.84
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: SYAXBYCJQLDELZ-YDZHTSKRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GFRAZNIPEBVVEG-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 4.46, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(C(O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: MKCTWUJBJTWLGJ-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GXYVFDBTBLYVAT-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ABELTLNMCSUYMP-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIKey: QANFPKQYGKCYNQ-HZHRSRAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.57, ALogP 5.91, HBA 6, HBD 0, PSA 51.88, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCCN3C[C@H](c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-NYRBYKDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cnccn4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RQRYVRQLBRSJSQ-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.49, ALogP 3.54, HBA 8, HBD 0, PSA 77.66, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4nccn4C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: CJQXLRKRICKHAU-WOJGMQOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 0, PSA 69.7, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIKey: WQBAZXIQANTUOY-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cnccn2)C3)cc1
InChIKey: UHBBECJRCILYHF-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cccnn2)C3)cc1
InChIKey: FAUUWGBRPQXEOZ-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nc(C)ns2)C3)cc1
InChIKey: BHQVZJBRLXMAGL-HNNXBMFYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.63, ALogP 3.23, HBA 9, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nnc(C)o2)C3)cc1
InChIKey: LVGNJTOYOJYFMW-HNNXBMFYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.56, ALogP 2.76, HBA 9, HBD 2, PSA 121.54, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: ZOEPMNJUXPITLU-HDOHGRBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.94, ALogP 5.55, HBA 6, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(OC)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YXJHASQNMKYCLV-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.52, ALogP 5.04, HBA 7, HBD 0, PSA 61.11, QED 0.51
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-TXWZOQMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-HCLFYLLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-VUPRUQKZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-NILGRDHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ZVQADJZRUKIVDU-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.47, ALogP 4.56, HBA 6, HBD 0, PSA 68.95, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3CCON=C23)ccc1-n1cnc(C)c1
InChIKey: PXKJCAGNTGYOSL-MHWRWJLKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.41, ALogP 3.01, HBA 6, HBD 0, PSA 51.88, QED 0.86
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)CON=C23)ccc1-n1cnc(C)c1
InChIKey: OUGPFPUBTIPZKQ-OVCLIPMQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.54, HBA 6, HBD 0, PSA 68.95, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: RZJFAXNLNLKCSK-ACEGTKJHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.49, ALogP 4.04, HBA 6, HBD 0, PSA 51.88, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(C)C)ccc1-n1cnc(C)c1
InChIKey: SEMGDCNPEKJXOY-FHTAPLDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIKey: NZIUOHIPZKVYDE-LAINMTBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.77
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SIOAZNRGFZWGSW-FNUHDPNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 3.81, HBA 7, HBD 0, PSA 61.11, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: VEMJBOHGJBKGOD-BDBSJLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3COCc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: HDEVFDLQJIGYKU-NXAROGRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: NKUHIYVIEOLYJK-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.98, ALogP 4.77, HBA 7, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: GEAXGUUWFUZNAF-YQZDYSOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): CCc1csc(C[C@H]2CON=C3/C(=C/c4ccc(-n5cnc(C)c5)c(OC)c4)CCCN32)n1
InChIKey: YSQHNBXDPUPJFX-KEBMYNNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.61, ALogP 4.64, HBA 8, HBD 0, PSA 64.77, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1cnc(C)c1
InChIKey: XGLHBBPMZOSNID-JIARHERNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 2.43, HBA 8, HBD 0, PSA 86.02, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: IRTNKWBTUHFICV-ZVANETARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.01, ALogP 4.46, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: PXTKGOXMNWSPGV-HNLWVNFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.54, ALogP 2.71, HBA 8, HBD 0, PSA 64.35, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: OZZJJWOEGIXICC-JFLYLQGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.58, ALogP 3.78, HBA 7, HBD 0, PSA 72.19, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SDOYMBSOCUJCJG-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GKXRXBPNFZXEEM-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.53, ALogP 5.07, HBA 6, HBD 0, PSA 51.88, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JZXNBTGPYQFHEX-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.53, ALogP 4.04, HBA 7, HBD 1, PSA 72.11, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VLECNDVZIJTJSV-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.54, ALogP 4.83, HBA 7, HBD 0, PSA 61.11, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VPTXYIKCPMXAFX-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.51, ALogP 4.79, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO)ON=C23)ccc1-n1cnc(C)c1
InChIKey: OTBWYRJPGOMZMS-LZYBPNLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: IFISGXQRPUCOIA-XHLNEMQHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 606.84
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: SYAXBYCJQLDELZ-YDZHTSKRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GFRAZNIPEBVVEG-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 4.46, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(C(O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: MKCTWUJBJTWLGJ-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GXYVFDBTBLYVAT-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ABELTLNMCSUYMP-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIKey: QANFPKQYGKCYNQ-HZHRSRAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.57, ALogP 5.91, HBA 6, HBD 0, PSA 51.88, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCCN3C[C@H](c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-NYRBYKDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cnccn4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RQRYVRQLBRSJSQ-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.49, ALogP 3.54, HBA 8, HBD 0, PSA 77.66, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4nccn4C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: CJQXLRKRICKHAU-WOJGMQOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 0, PSA 69.7, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: ZOEPMNJUXPITLU-HDOHGRBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.94, ALogP 5.55, HBA 6, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(OC)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YXJHASQNMKYCLV-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.52, ALogP 5.04, HBA 7, HBD 0, PSA 61.11, QED 0.51
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-TXWZOQMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-HCLFYLLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-VUPRUQKZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-NILGRDHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ZVQADJZRUKIVDU-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.47, ALogP 4.56, HBA 6, HBD 0, PSA 68.95, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3CCON=C23)ccc1-n1cnc(C)c1
InChIKey: PXKJCAGNTGYOSL-MHWRWJLKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.41, ALogP 3.01, HBA 6, HBD 0, PSA 51.88, QED 0.86
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)CON=C23)ccc1-n1cnc(C)c1
InChIKey: OUGPFPUBTIPZKQ-OVCLIPMQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.54, HBA 6, HBD 0, PSA 68.95, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: RZJFAXNLNLKCSK-ACEGTKJHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.49, ALogP 4.04, HBA 6, HBD 0, PSA 51.88, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(C)C)ccc1-n1cnc(C)c1
InChIKey: SEMGDCNPEKJXOY-FHTAPLDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIKey: NZIUOHIPZKVYDE-LAINMTBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.77
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SIOAZNRGFZWGSW-FNUHDPNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 3.81, HBA 7, HBD 0, PSA 61.11, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: VEMJBOHGJBKGOD-BDBSJLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3COCc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: HDEVFDLQJIGYKU-NXAROGRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: NKUHIYVIEOLYJK-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.98, ALogP 4.77, HBA 7, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: GEAXGUUWFUZNAF-YQZDYSOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): CCc1csc(C[C@H]2CON=C3/C(=C/c4ccc(-n5cnc(C)c5)c(OC)c4)CCCN32)n1
InChIKey: YSQHNBXDPUPJFX-KEBMYNNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.61, ALogP 4.64, HBA 8, HBD 0, PSA 64.77, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1cnc(C)c1
InChIKey: XGLHBBPMZOSNID-JIARHERNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 2.43, HBA 8, HBD 0, PSA 86.02, QED 0.72