lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: MTXSKMIYEOQGMK-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)C[C@@H]3F)nc2N1
InChIKey: SUSQQRMJLSDTHG-FCHUYYIVSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.58, ALogP 2.51, HBA 10, HBD 2, PSA 123.5, QED 0.34
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: ICQCMPQEFWZGRJ-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.47, ALogP 3.31, HBA 5, HBD 4, PSA 91.54, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: KHAQNNMTWYYNDF-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CO2)cc1
InChIKey: RALPPESOHBXWNC-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.51, ALogP 4.88, HBA 5, HBD 2, PSA 76.71, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIKey: NZBHFBGHVBAHOW-FQEVSTJZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 417.53, ALogP 4.75, HBA 5, HBD 2, PSA 76.71, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CO2)cc1
InChIKey: FZUOCKMNLCIHTJ-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CO2)cc1
InChIKey: FZUOCKMNLCIHTJ-NRFANRHFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccc(F)cc3)CO2)cc1
InChIKey: PXBKFXDPVCGEAM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.45, ALogP 3.88, HBA 5, HBD 3, PSA 88.74, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3cccc(F)c3)CO2)cc1
InChIKey: OXEVGGGODZSGHA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.45, ALogP 3.88, HBA 5, HBD 3, PSA 88.74, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CO2)cc1
InChIKey: QOEJRHVNEAVQSB-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.45, ALogP 3.44, HBA 6, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3cccnc3)CO2)cc1
InChIKey: XIJULSWEWIXTBU-HXUWFJFHSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.44, ALogP 3.13, HBA 6, HBD 3, PSA 101.63, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIKey: XGUMOIKZVRQIMY-FQEVSTJZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 3, PSA 88.74, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)O2)cc1
InChIKey: HIKRXEASUUGCMM-NRFANRHFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)O2)cc1
InChIKey: HIKRXEASUUGCMM-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1
InChIKey: FYAWEPJUGYZQDE-SVBPBHIXSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.55, ALogP 5.48, HBA 5, HBD 3, PSA 88.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1
InChIKey: FYAWEPJUGYZQDE-SXOMAYOGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.55, ALogP 5.48, HBA 5, HBD 3, PSA 88.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3c[nH]cn3)CO2)cc1
InChIKey: KKWSSPSMAXPDHE-KRWDZBQOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3c[nH]cn3)CO2)cc1
InChIKey: KKWSSPSMAXPDHE-QGZVFWFLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): c1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: DZUJRYCKJKNKKG-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: ITCAWABLQWNRDC-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: SDONYPAESJRRLK-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): COc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: OHBAZOHOVFYCFY-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): c1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIKey: KPVBKZCVLOWIBI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: SPNYYOAZNYEFFR-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): COc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: MTXSKMIYEOQGMK-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4