lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
InChIKey: HJSSPYJVWLTYHG-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 599.67, ALogP 5.76, HBA 9, HBD 3, PSA 140.77, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1
InChIKey: XFBZAGGLERWKQC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length 6His-tagged HDAC3 (unknown origin)/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected Sf9 insect cells incubated for 17 hrs in presence of FAM-labeled acetylated peptide substrate by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: OSZMZSCLTXNQBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.45, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
InChIKey: UVUFHBHHORVNIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 4.15, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1cnnc(C)c1
InChIKey: ACFIVGINFPMMJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 4.86, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 3.59, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: XPLGLLQQEDYFGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.48, ALogP 3.46, HBA 8, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1
InChIKey: AIIXJIZRCORSOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1
InChIKey: MIQMEJLKMKROBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.77, HBA 8, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1
InChIKey: MZFPTIXOXMZJMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.63, HBA 9, HBD 1, PSA 111.2, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: RDPXIFBTABKBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.5, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
InChIKey: BTNXVCWIQLQWLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3.07, HBA 9, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SVZUXFAZHKXJHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 3.25, HBA 9, HBD 2, PSA 93.26, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3CCC2CC2)ccc1-n1cnc(C)c1
InChIKey: JYYUIRGWOPZJQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 3.53, HBA 8, HBD 1, PSA 73.03, QED 0.66
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1
InChIKey: XJKKUMGGCRZLGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.73, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): COc1nc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: CYOIIUJMQAMQCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WDUWNLHXJVAVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.53, ALogP 4.34, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1
InChIKey: RIECJYZTRNZIHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1
InChIKey: FLWYMPRMOKCVLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIKey: XHLUYXKYEUFUJS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 4.45, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RKELUJLKVGWPHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.51, ALogP 4.09, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIKey: COQZVNPOYIUIIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.49, ALogP 4.3, HBA 8, HBD 1, PSA 90.1, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1
InChIKey: ZLCRHLIHTFFBDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.86, HBA 9, HBD 1, PSA 102.99, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1
InChIKey: PKZWBBLJGMOPBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 3.51, HBA 9, HBD 1, PSA 102.99, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCC4c3ccc(F)cc3)cc2)o1
InChIKey: HABKWGAMOAYFIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C(F)(F)F)ccc1-n1cnc(C)n1
InChIKey: GGCYEJXAWFPQOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.47, ALogP 3.88, HBA 9, HBD 1, PSA 102.99, QED 0.43
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
InChIKey: HJSSPYJVWLTYHG-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 599.67, ALogP 5.76, HBA 9, HBD 3, PSA 140.77, QED 0.18
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: OSZMZSCLTXNQBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.45, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
InChIKey: UVUFHBHHORVNIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 4.15, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1cnnc(C)c1
InChIKey: ACFIVGINFPMMJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 4.86, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 3.59, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: XPLGLLQQEDYFGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.48, ALogP 3.46, HBA 8, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1
InChIKey: AIIXJIZRCORSOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1
InChIKey: MIQMEJLKMKROBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.77, HBA 8, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1
InChIKey: MZFPTIXOXMZJMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.63, HBA 9, HBD 1, PSA 111.2, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: RDPXIFBTABKBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.5, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
InChIKey: BTNXVCWIQLQWLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3.07, HBA 9, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SVZUXFAZHKXJHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 3.25, HBA 9, HBD 2, PSA 93.26, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3CCC2CC2)ccc1-n1cnc(C)c1
InChIKey: JYYUIRGWOPZJQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 3.53, HBA 8, HBD 1, PSA 73.03, QED 0.66
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1
InChIKey: XJKKUMGGCRZLGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.73, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): COc1nc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: CYOIIUJMQAMQCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WDUWNLHXJVAVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.53, ALogP 4.34, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1
InChIKey: RIECJYZTRNZIHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1
InChIKey: FLWYMPRMOKCVLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIKey: XHLUYXKYEUFUJS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 4.45, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RKELUJLKVGWPHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.51, ALogP 4.09, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIKey: COQZVNPOYIUIIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.49, ALogP 4.3, HBA 8, HBD 1, PSA 90.1, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1
InChIKey: ZLCRHLIHTFFBDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.86, HBA 9, HBD 1, PSA 102.99, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1
InChIKey: PKZWBBLJGMOPBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 3.51, HBA 9, HBD 1, PSA 102.99, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCC4c3ccc(F)cc3)cc2)o1
InChIKey: HABKWGAMOAYFIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C(F)(F)F)ccc1-n1cnc(C)n1
InChIKey: GGCYEJXAWFPQOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.47, ALogP 3.88, HBA 9, HBD 1, PSA 102.99, QED 0.43
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: OSZMZSCLTXNQBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.45, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
InChIKey: UVUFHBHHORVNIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 4.15, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1cnnc(C)c1
InChIKey: ACFIVGINFPMMJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 4.86, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 3.59, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: XPLGLLQQEDYFGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.48, ALogP 3.46, HBA 8, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1
InChIKey: AIIXJIZRCORSOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1
InChIKey: MIQMEJLKMKROBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.77, HBA 8, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1
InChIKey: MZFPTIXOXMZJMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.63, HBA 9, HBD 1, PSA 111.2, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: RDPXIFBTABKBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.5, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
InChIKey: BTNXVCWIQLQWLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3.07, HBA 9, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SVZUXFAZHKXJHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 3.25, HBA 9, HBD 2, PSA 93.26, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3CCC2CC2)ccc1-n1cnc(C)c1
InChIKey: JYYUIRGWOPZJQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 3.53, HBA 8, HBD 1, PSA 73.03, QED 0.66
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1
InChIKey: XJKKUMGGCRZLGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.73, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): COc1nc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: CYOIIUJMQAMQCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WDUWNLHXJVAVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.53, ALogP 4.34, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1
InChIKey: RIECJYZTRNZIHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1
InChIKey: FLWYMPRMOKCVLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIKey: XHLUYXKYEUFUJS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 4.45, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RKELUJLKVGWPHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.51, ALogP 4.09, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIKey: COQZVNPOYIUIIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.49, ALogP 4.3, HBA 8, HBD 1, PSA 90.1, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1
InChIKey: ZLCRHLIHTFFBDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.86, HBA 9, HBD 1, PSA 102.99, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1
InChIKey: PKZWBBLJGMOPBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 3.51, HBA 9, HBD 1, PSA 102.99, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCC4c3ccc(F)cc3)cc2)o1
InChIKey: HABKWGAMOAYFIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C(F)(F)F)ccc1-n1cnc(C)n1
InChIKey: GGCYEJXAWFPQOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.47, ALogP 3.88, HBA 9, HBD 1, PSA 102.99, QED 0.43
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: OSZMZSCLTXNQBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.45, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
InChIKey: UVUFHBHHORVNIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 4.15, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1cnnc(C)c1
InChIKey: ACFIVGINFPMMJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 4.86, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 3.59, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: XPLGLLQQEDYFGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.48, ALogP 3.46, HBA 8, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1
InChIKey: AIIXJIZRCORSOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1
InChIKey: MIQMEJLKMKROBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.77, HBA 8, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1
InChIKey: MZFPTIXOXMZJMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.63, HBA 9, HBD 1, PSA 111.2, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: RDPXIFBTABKBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.5, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
InChIKey: BTNXVCWIQLQWLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3.07, HBA 9, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SVZUXFAZHKXJHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 3.25, HBA 9, HBD 2, PSA 93.26, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3CCC2CC2)ccc1-n1cnc(C)c1
InChIKey: JYYUIRGWOPZJQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 3.53, HBA 8, HBD 1, PSA 73.03, QED 0.66
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1
InChIKey: XJKKUMGGCRZLGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.73, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): COc1nc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: CYOIIUJMQAMQCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WDUWNLHXJVAVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.53, ALogP 4.34, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1
InChIKey: RIECJYZTRNZIHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1
InChIKey: FLWYMPRMOKCVLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIKey: XHLUYXKYEUFUJS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 4.45, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RKELUJLKVGWPHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.51, ALogP 4.09, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIKey: COQZVNPOYIUIIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.49, ALogP 4.3, HBA 8, HBD 1, PSA 90.1, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1
InChIKey: ZLCRHLIHTFFBDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.86, HBA 9, HBD 1, PSA 102.99, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1
InChIKey: PKZWBBLJGMOPBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 3.51, HBA 9, HBD 1, PSA 102.99, QED 0.47