lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XOKJAUGNWNNLFZ-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.92, ALogP 4.15, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DHXZXBJVCDLRSD-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PRFCHELTNFACBC-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.77, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOHFMQFSCZMRFX-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.01, ALogP 4.37, HBA 4, HBD 0, PSA 71.52, QED 0.6
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: BNRCMKYOGYXWND-SMQSCJQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.03, ALogP 5.35, HBA 5, HBD 0, PSA 81.17, QED 0.43
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OFTOYMCRCCAFGE-MIRVZWSXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.02, ALogP 4.51, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](O)CC1
InChIKey: RCTIQFHQOVGEJY-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GDPUOZARESERMH-DHFPXDALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.87, ALogP 4.33, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PPTRQEYYBDSZBD-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WIBUMPUGGITLPV-GLRZTSSQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.78, HBA 4, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYQLLIPYNDWNOP-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.89, ALogP 4.44, HBA 3, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1
InChIKey: HQRHUXIIIPTLGO-FVUUGDKNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.01, ALogP 5.05, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: BCIWPZDEVCOVHV-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.94, ALogP 5.41, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZQRZKMBCCNQODX-LMTLIKQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.06, ALogP 5.27, HBA 5, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: IHTDUZYFQXWLFI-QRTMHTFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 527.01, ALogP 4.6, HBA 5, HBD 1, PSA 93.2, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: RKKVNGJZKXHWLC-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 505.01, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GQVZBTQEZOGYGW-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.02, ALogP 3.92, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GAJCADWIBLABNU-GUJKFWMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.95, ALogP 4.63, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWLPKHQJSKIALO-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.01, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CO)CC1
InChIKey: OFQZHYHOSSQSPA-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.87, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JCCTVKXXDWBDOU-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.88, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CI)CC1
InChIKey: RDOJEKIVHJOBBF-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.77, ALogP 5.91, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGUUOHWKCPBRDE-MOBUCQHHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HQYSCKUOKYGELX-HMRCJKRNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.04, ALogP 5.95, HBA 4, HBD 0, PSA 68.28, QED 0.4
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIKey: IACJSTAPBNKIAR-CKQQTVSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 541.04, ALogP 5.66, HBA 5, HBD 1, PSA 88.51, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TYYKLJZPSLNJOH-SKUGRUHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.06, ALogP 5.96, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUDMLJPTMCGJLN-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XYSQOIIXIWJRBF-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.93, ALogP 4.61, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XOKJAUGNWNNLFZ-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.92, ALogP 4.15, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DHXZXBJVCDLRSD-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PRFCHELTNFACBC-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.77, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOHFMQFSCZMRFX-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.01, ALogP 4.37, HBA 4, HBD 0, PSA 71.52, QED 0.6
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: BNRCMKYOGYXWND-SMQSCJQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.03, ALogP 5.35, HBA 5, HBD 0, PSA 81.17, QED 0.43
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OFTOYMCRCCAFGE-MIRVZWSXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.02, ALogP 4.51, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](O)CC1
InChIKey: RCTIQFHQOVGEJY-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GDPUOZARESERMH-DHFPXDALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.87, ALogP 4.33, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PPTRQEYYBDSZBD-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WIBUMPUGGITLPV-GLRZTSSQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.78, HBA 4, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYQLLIPYNDWNOP-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.89, ALogP 4.44, HBA 3, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1
InChIKey: HQRHUXIIIPTLGO-FVUUGDKNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.01, ALogP 5.05, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: BCIWPZDEVCOVHV-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.94, ALogP 5.41, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZQRZKMBCCNQODX-LMTLIKQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.06, ALogP 5.27, HBA 5, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: IHTDUZYFQXWLFI-QRTMHTFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 527.01, ALogP 4.6, HBA 5, HBD 1, PSA 93.2, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: RKKVNGJZKXHWLC-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 505.01, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GQVZBTQEZOGYGW-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.02, ALogP 3.92, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GAJCADWIBLABNU-GUJKFWMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.95, ALogP 4.63, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWLPKHQJSKIALO-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.01, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CO)CC1
InChIKey: OFQZHYHOSSQSPA-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.87, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JCCTVKXXDWBDOU-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.88, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CI)CC1
InChIKey: RDOJEKIVHJOBBF-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.77, ALogP 5.91, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGUUOHWKCPBRDE-MOBUCQHHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HQYSCKUOKYGELX-HMRCJKRNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.04, ALogP 5.95, HBA 4, HBD 0, PSA 68.28, QED 0.4
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIKey: IACJSTAPBNKIAR-CKQQTVSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 541.04, ALogP 5.66, HBA 5, HBD 1, PSA 88.51, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TYYKLJZPSLNJOH-SKUGRUHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.06, ALogP 5.96, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUDMLJPTMCGJLN-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XYSQOIIXIWJRBF-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.93, ALogP 4.61, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XOKJAUGNWNNLFZ-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.92, ALogP 4.15, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DHXZXBJVCDLRSD-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PRFCHELTNFACBC-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.77, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOHFMQFSCZMRFX-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.01, ALogP 4.37, HBA 4, HBD 0, PSA 71.52, QED 0.6
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: BNRCMKYOGYXWND-SMQSCJQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.03, ALogP 5.35, HBA 5, HBD 0, PSA 81.17, QED 0.43
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OFTOYMCRCCAFGE-MIRVZWSXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.02, ALogP 4.51, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](O)CC1
InChIKey: RCTIQFHQOVGEJY-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GDPUOZARESERMH-DHFPXDALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.87, ALogP 4.33, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PPTRQEYYBDSZBD-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WIBUMPUGGITLPV-GLRZTSSQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.78, HBA 4, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYQLLIPYNDWNOP-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.89, ALogP 4.44, HBA 3, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1
InChIKey: HQRHUXIIIPTLGO-FVUUGDKNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.01, ALogP 5.05, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: BCIWPZDEVCOVHV-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.94, ALogP 5.41, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZQRZKMBCCNQODX-LMTLIKQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.06, ALogP 5.27, HBA 5, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: IHTDUZYFQXWLFI-QRTMHTFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 527.01, ALogP 4.6, HBA 5, HBD 1, PSA 93.2, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: RKKVNGJZKXHWLC-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 505.01, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GQVZBTQEZOGYGW-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.02, ALogP 3.92, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GAJCADWIBLABNU-GUJKFWMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.95, ALogP 4.63, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWLPKHQJSKIALO-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.01, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CO)CC1
InChIKey: OFQZHYHOSSQSPA-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.87, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JCCTVKXXDWBDOU-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.88, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CI)CC1
InChIKey: RDOJEKIVHJOBBF-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.77, ALogP 5.91, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGUUOHWKCPBRDE-MOBUCQHHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HQYSCKUOKYGELX-HMRCJKRNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.04, ALogP 5.95, HBA 4, HBD 0, PSA 68.28, QED 0.4
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIKey: IACJSTAPBNKIAR-CKQQTVSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 541.04, ALogP 5.66, HBA 5, HBD 1, PSA 88.51, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TYYKLJZPSLNJOH-SKUGRUHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.06, ALogP 5.96, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUDMLJPTMCGJLN-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XYSQOIIXIWJRBF-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.93, ALogP 4.61, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XOKJAUGNWNNLFZ-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.92, ALogP 4.15, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DHXZXBJVCDLRSD-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PRFCHELTNFACBC-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.77, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOHFMQFSCZMRFX-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.01, ALogP 4.37, HBA 4, HBD 0, PSA 71.52, QED 0.6
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: BNRCMKYOGYXWND-SMQSCJQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.03, ALogP 5.35, HBA 5, HBD 0, PSA 81.17, QED 0.43
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OFTOYMCRCCAFGE-MIRVZWSXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.02, ALogP 4.51, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](O)CC1
InChIKey: RCTIQFHQOVGEJY-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GDPUOZARESERMH-DHFPXDALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.87, ALogP 4.33, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PPTRQEYYBDSZBD-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WIBUMPUGGITLPV-GLRZTSSQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.78, HBA 4, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYQLLIPYNDWNOP-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.89, ALogP 4.44, HBA 3, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1
InChIKey: HQRHUXIIIPTLGO-FVUUGDKNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.01, ALogP 5.05, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: BCIWPZDEVCOVHV-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.94, ALogP 5.41, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZQRZKMBCCNQODX-LMTLIKQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.06, ALogP 5.27, HBA 5, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: IHTDUZYFQXWLFI-QRTMHTFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 527.01, ALogP 4.6, HBA 5, HBD 1, PSA 93.2, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: RKKVNGJZKXHWLC-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 505.01, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GQVZBTQEZOGYGW-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.02, ALogP 3.92, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GAJCADWIBLABNU-GUJKFWMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.95, ALogP 4.63, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWLPKHQJSKIALO-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.01, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CO)CC1
InChIKey: OFQZHYHOSSQSPA-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.87, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JCCTVKXXDWBDOU-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.88, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CI)CC1
InChIKey: RDOJEKIVHJOBBF-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.77, ALogP 5.91, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGUUOHWKCPBRDE-MOBUCQHHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HQYSCKUOKYGELX-HMRCJKRNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.04, ALogP 5.95, HBA 4, HBD 0, PSA 68.28, QED 0.4
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIKey: IACJSTAPBNKIAR-CKQQTVSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 541.04, ALogP 5.66, HBA 5, HBD 1, PSA 88.51, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TYYKLJZPSLNJOH-SKUGRUHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.06, ALogP 5.96, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUDMLJPTMCGJLN-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XYSQOIIXIWJRBF-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.93, ALogP 4.61, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XOKJAUGNWNNLFZ-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.92, ALogP 4.15, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DHXZXBJVCDLRSD-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.93, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.7