lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NEZXSBDUANCCGB-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.9, ALogP 4.1, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XRFPNOICOXIYQT-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.9, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VARMHQLFDBTLFX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.35, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DABNWOSQWXLOKD-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.97, ALogP 3.49, HBA 5, HBD 1, PSA 100.62, QED 0.62
Compound (SMILES): N#Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MQYSUTXCKCTNCQ-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.92, ALogP 3.07, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KGEDVCKERSARMZ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.8, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: LBQJFFJTMCRMMB-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WKLAGRPBHYBUFD-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.9, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): N#Cc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: WXPYBMGDQFAXLV-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.92, ALogP 3.07, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WKBVYYOKXHXPSV-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.91, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccccc1CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XNBFRXYQWCRQOU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XLISURXFHHZMLJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 528.9, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KKKQZHXRBXTMHB-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.89, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSJYUMWIYLPZII-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.8, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1cc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1
InChIKey: DFPFGNMGVBBRMH-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.96, ALogP 3.22, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IBVIPCHEAYMOIU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.89, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MWRHSZNEXBPBSH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GAORNELHYDIGGM-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WLECZQCYRHOQET-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)nc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SUKBLESURMHSNE-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.34, ALogP 3.25, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1ccc(C(C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZQEJEBKLSLSYSP-YQYDADCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.96, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(c1ccc(F)cc1)N([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WOOFTKZTKCJEBG-JANGERMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.93, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LVCYPXCDADFPRY-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.86, ALogP 2.41, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC(C)CCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VPVVRFCKEBXXMA-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.92, ALogP 3.05, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MZWWAGVDONSOQJ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.95, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(C)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IXMXTWAFVBCGLI-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.97, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C1NCCCC[C@H]1N(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VUIJIEVKFDLWKH-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.94, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FDDILKPZEYSVMW-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.96, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJSGRWNRSSPMPH-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.99, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCCCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNMIMIGHEUFPEA-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.1, ALogP 5.58, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZXNYDFDJDMJAK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.86, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): N#CCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RNVVDVPILJUBMN-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.9, ALogP 2.69, HBA 4, HBD 1, PSA 90.27, QED 0.73
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCCl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GOJLGVSOANZXRR-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.34, ALogP 3.02, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(O)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QHVNGZYSKHFLJV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.9, ALogP 2.25, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): COc1ccc(CN(C2CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: ZDWNXPOJYVWOFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.87, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1ccc(CN([C@@H]2CCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: FIECAIYCNXLTKA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.9, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccncc4)c3)cc2)C(=O)O)c(C)c1
InChIKey: POJROLLQRGSRDE-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 543.65, ALogP 4.9, HBA 5, HBD 3, PSA 125.46, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4cccnc4)c3)cc2)C(=O)O)c(C)c1
InChIKey: UKAQISBBLIRWPF-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 543.65, ALogP 4.9, HBA 5, HBD 3, PSA 125.46, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccccn4)c3)cc2)C(=O)O)c(C)c1
InChIKey: IJHIUSVLXYPICD-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 543.65, ALogP 4.9, HBA 5, HBD 3, PSA 125.46, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccco4)c3)cc2)C(=O)O)c(C)c1
InChIKey: JERKJXNMVDDVBC-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 532.62, ALogP 5.1, HBA 5, HBD 3, PSA 125.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccc[nH]4)c3)cc2)C(=O)O)c(C)c1
InChIKey: GVYJQQSMQOOSHX-SANMLTNESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.63, ALogP 4.83, HBA 4, HBD 4, PSA 128.36, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ncc[nH]4)c3)cc2)C(=O)O)c(C)c1
InChIKey: IFDIAYNOLNAOOF-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.62, ALogP 4.23, HBA 5, HBD 4, PSA 141.25, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC4=NCCN4)c3)cc2)C(=O)O)c(C)c1
InChIKey: MHGHYXQIIPLSCN-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.63, ALogP 3.62, HBA 6, HBD 4, PSA 119.89, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4n[s+]([O-])nc4NC4CC4)c3)cc2)C(=O)O)c(C)c1
InChIKey: MWIUZFQKGZQNSA-VYKQZUBZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.73, ALogP 5.09, HBA 8, HBD 4, PSA 156.37, QED 0.17
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: MLRJOXSFEYKLLF-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.67, ALogP 4.17, HBA 7, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NCc5ccccn5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: LSLKZALEBUNDHY-NDEPHWFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 624.72, ALogP 4.6, HBA 8, HBD 4, PSA 154.56, QED 0.15
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: JMDHBQUXJDLQSP-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 623.73, ALogP 5.2, HBA 7, HBD 4, PSA 141.67, QED 0.14
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)C(=O)O
InChIKey: HUVJBZOVXVKRBF-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.52, ALogP 1.81, HBA 7, HBD 4, PSA 141.67, QED 0.33
Compound (SMILES): CC1(C)C2CC[C@]1(S(=O)(=O)N[C@@H](Cc1ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc1)C(=O)O)C(=O)C2
InChIKey: FWYCIUUIVROTKO-ZLICSAOSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 591.69, ALogP 3.33, HBA 8, HBD 4, PSA 158.74, QED 0.25
Compound (SMILES): CC1C[N+]2(CCN(CCc3ccccc3)CC2)CC(C)O1.[Cl-]
InChIKey: NUHHRKQXRNBHCA-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha-4-beta-2 nAChR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.44, ALogP 2.17, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: O14727
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 42 levels
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DYQBXNPDSLWHJD-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 42 levels
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.98, ALogP 3.27, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: MLRJOXSFEYKLLF-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to GP2b3a receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 573.67, ALogP 4.17, HBA 7, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): CCOc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PWWZMSGHCWBIOM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.41, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PWWZMSGHCWBIOM-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.41, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C1NCCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NCEMAUFPQXNRFP-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.51, ALogP 3.08, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: HBFMUUUSKSRLLI-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.96, ALogP 3.6, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2cccs2)cc1
InChIKey: RJRWGJLMDPZKJT-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.55, ALogP 3.01, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCCc1ccc(S(=O)(=O)N(Cc2ccc(OCC)cc2)[C@@H]2CCCCNC2=O)cc1
InChIKey: VFUWUVAUZKGAEL-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.6, ALogP 3.9, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: WMMPFEDUWXXXLN-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.46, ALogP 3.57, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PDDGSLAMERXRDL-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.45, ALogP 3.7, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WRUHKVPKXIJRIY-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.91, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AAUYNLNUWXYMOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 392.91, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CQEOUAJBPCJJCW-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.91, ALogP 2.91, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IYQPPBLMXJPURV-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.02, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DYQBXNPDSLWHJD-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.98, ALogP 3.27, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CCCCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VXHXXCGMOXJZRR-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.02, ALogP 4.54, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVSXFSNMYXYPHW-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.91, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NEZXSBDUANCCGB-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.9, ALogP 4.1, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XRFPNOICOXIYQT-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.9, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VARMHQLFDBTLFX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.35, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DABNWOSQWXLOKD-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.97, ALogP 3.49, HBA 5, HBD 1, PSA 100.62, QED 0.62
Compound (SMILES): N#Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MQYSUTXCKCTNCQ-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.92, ALogP 3.07, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KGEDVCKERSARMZ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.8, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: LBQJFFJTMCRMMB-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WKLAGRPBHYBUFD-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.9, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): N#Cc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: WXPYBMGDQFAXLV-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.92, ALogP 3.07, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WKBVYYOKXHXPSV-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.91, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccccc1CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XNBFRXYQWCRQOU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XLISURXFHHZMLJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 528.9, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KKKQZHXRBXTMHB-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.89, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSJYUMWIYLPZII-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.8, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1cc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1
InChIKey: DFPFGNMGVBBRMH-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.96, ALogP 3.22, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IBVIPCHEAYMOIU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.89, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MWRHSZNEXBPBSH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GAORNELHYDIGGM-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WLECZQCYRHOQET-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)nc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SUKBLESURMHSNE-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.34, ALogP 3.25, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1ccc(C(C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZQEJEBKLSLSYSP-YQYDADCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.96, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(c1ccc(F)cc1)N([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WOOFTKZTKCJEBG-JANGERMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.93, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LVCYPXCDADFPRY-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.86, ALogP 2.41, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC(C)CCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VPVVRFCKEBXXMA-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.92, ALogP 3.05, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MZWWAGVDONSOQJ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.95, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(C)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IXMXTWAFVBCGLI-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.97, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C1NCCCC[C@H]1N(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VUIJIEVKFDLWKH-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.94, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FDDILKPZEYSVMW-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.96, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJSGRWNRSSPMPH-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.99, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCCCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNMIMIGHEUFPEA-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.1, ALogP 5.58, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZXNYDFDJDMJAK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.86, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): N#CCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RNVVDVPILJUBMN-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.9, ALogP 2.69, HBA 4, HBD 1, PSA 90.27, QED 0.73
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCCl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GOJLGVSOANZXRR-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.34, ALogP 3.02, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(O)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QHVNGZYSKHFLJV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.9, ALogP 2.25, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): COc1ccc(CN(C2CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: ZDWNXPOJYVWOFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.87, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1ccc(CN([C@@H]2CCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: FIECAIYCNXLTKA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.9, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P42574
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 42 levels
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DYQBXNPDSLWHJD-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 42 levels
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.98, ALogP 3.27, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCOc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PWWZMSGHCWBIOM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.41, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PWWZMSGHCWBIOM-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.41, ALogP 3.71, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C1NCCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NCEMAUFPQXNRFP-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.51, ALogP 3.08, HBA 4, HBD 1, PSA 75.71, QED 0.75