lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(OCCCOC)cc21
InChIKey: OCPSATOVPSJAKW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 587.68, ALogP 4.64, HBA 9, HBD 3, PSA 127.18, QED 0.22
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C(C)C)C5)cc4)c3)c(OCCCOC)cc21
InChIKey: SXCYLVKTHAGKTR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.68, ALogP 5.49, HBA 8, HBD 2, PSA 106.95, QED 0.23
Compound (SMILES): CCN1CC(c2ccc(C(=O)Nc3cc(Oc4cc5ccn(C(=O)NC)c5cc4OCCCOC)ccn3)cc2)C1
InChIKey: WWAMBZOLXABJNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 557.65, ALogP 5.1, HBA 8, HBD 2, PSA 106.95, QED 0.25
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C[C@@H](C)O)CC5)cc4)c3)c(OCCCOC)cc21
InChIKey: YXWXCJIOARUJNA-HSZRJFAPSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 615.73, ALogP 5.24, HBA 9, HBD 3, PSA 127.18, QED 0.18
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C[C@H](C)O)CC5)cc4)c3)c(OCCCOC)cc21
InChIKey: YXWXCJIOARUJNA-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 615.73, ALogP 5.24, HBA 9, HBD 3, PSA 127.18, QED 0.18
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C(C)C)CC5)cc4)c3)c(OCCCOC)cc21
InChIKey: IXLUJRPQVHRZKJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 599.73, ALogP 6.27, HBA 8, HBD 2, PSA 106.95, QED 0.2
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCCOC)cc21
InChIKey: ALQGFHTZEZDEHV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 601.7, ALogP 4.86, HBA 9, HBD 3, PSA 127.18, QED 0.2
Compound (SMILES): CCN1CCC(c2ccc(C(=O)Nc3cc(Oc4cc5ccn(C(=O)NC)c5cc4OCCCOC)ccn3)cc2)CC1
InChIKey: NXIBYFJILWWTBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 585.71, ALogP 5.88, HBA 8, HBD 2, PSA 106.95, QED 0.21
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C)CC5)cc4)c3)c(OCCCOC)cc21
InChIKey: UEWJORGRHZQRHV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 571.68, ALogP 5.49, HBA 8, HBD 2, PSA 106.95, QED 0.24
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CO1
InChIKey: CPAVQEOYMDFNLT-XPIZARPCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 388.41, ALogP 3.13, HBA 5, HBD 1, PSA 66.07, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccc3)C[C@H]2CS1
InChIKey: HVCHPAIGQLRCGM-NBQZKYEYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 372.46, ALogP 3.57, HBA 5, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccn3)C[C@H]2CS1
InChIKey: GWHRFBLVWFXSNN-KSMMKXTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.45, ALogP 2.96, HBA 6, HBD 1, PSA 69.73, QED 0.89
Compound (SMILES): CCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIKey: XJAAJTNTRUKWLE-OZVIIMIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 324.42, ALogP 2.52, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3)COCC[C@H]2CS1
InChIKey: RSHQLBGFXTXOPJ-GXFFZTMASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 266.34, ALogP 2.12, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)COCC[C@H]2CS1
InChIKey: WTXBHLMRVJGNPZ-ZANVPECISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.34, ALogP 2.12, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): Cc1ccc([C@]23COCC[C@H]2CSC(N)=N3)c(F)c1
InChIKey: FSSKXZAKBHTMFR-HZMBPMFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 280.37, ALogP 2.43, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3ccccc3)COCC[C@H]2CS1
InChIKey: MDBORBJSSORCJZ-WCQYABFASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 248.35, ALogP 1.98, HBA 4, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COC(=O)c3ccccc3)C[C@H]2CS1
InChIKey: YVXFZFDTMXKTAG-MRUHUIDDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.48, ALogP 3.34, HBA 6, HBD 1, PSA 73.91, QED 0.8
Compound (SMILES): NC1=N[C@@]2(c3c(F)cccc3F)COCC[C@H]2CS1
InChIKey: MZOZPVXTOGNPET-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 284.33, ALogP 2.26, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3ccc(Cl)cc3F)COCC[C@H]2CS1
InChIKey: TUJSPZGQVVTQNT-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 300.79, ALogP 2.77, HBA 4, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=N[C@@]2(c3ccc(O)cc3F)COCC[C@H]2CS1
InChIKey: VEXGGTNTMZQZRK-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 282.34, ALogP 1.82, HBA 5, HBD 2, PSA 67.84, QED 0.82
Compound (SMILES): COc1ccccc1[C@]12COCC[C@H]1CSC(N)=N2
InChIKey: KPKGHQOJLMRIRM-HZMBPMFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.38, ALogP 1.99, HBA 5, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): NC1=N[C@]2(c3ccc(F)cc3F)COCC[C@@H]2CS1
InChIKey: CUNQNADGWRXYCV-AMIZOPFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.33, ALogP 2.26, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3cnccn3)C[C@H]2CS1
InChIKey: CHLYFPUOMSXHOI-JCGVRSQUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 374.44, ALogP 2.36, HBA 7, HBD 1, PSA 82.62, QED 0.88
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ncccn3)C[C@H]2CS1
InChIKey: HOIHDRHWNUKIQP-JCGVRSQUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 374.44, ALogP 2.36, HBA 7, HBD 1, PSA 82.62, QED 0.88
Compound (SMILES): NC1=N[C@@]2(c3ccccc3OC(F)(F)F)COCC[C@H]2CS1
InChIKey: TTZTYQQZJBBUDI-ZANVPECISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 87900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 332.35, ALogP 2.88, HBA 5, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIKey: UTWDCJAHDBOHPF-RWSFTLGLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 310.39, ALogP 2.13, HBA 5, HBD 1, PSA 56.84, QED 0.93
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3ccccc3F)COCC[C@@H]12
InChIKey: WMWGKSSCFRXZOM-BFVZDQMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.37, ALogP 2.51, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@@H]1SC(N)=N[C@@]2(c3ccccc3F)COCC[C@@H]12
InChIKey: WMWGKSSCFRXZOM-BHDSKKPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.37, ALogP 2.51, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1
InChIKey: QOTXVNVFFXKYIK-RBZYPMLTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 296.37, ALogP 1.48, HBA 5, HBD 2, PSA 67.84, QED 0.87
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3cc(Br)ccc3F)COCC[C@@H]12
InChIKey: OBRZLTLARDVHMD-YACGNSKGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 359.26, ALogP 3.27, HBA 4, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3cc(-c4cncnc4)ccc3F)COCC[C@@H]12
InChIKey: ACZODTCKQQJIBF-VZSAFFHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 2.96, HBA 6, HBD 1, PSA 73.39, QED 0.89
Compound (SMILES): CC(C)OC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIKey: HSMUHLAUUMGHHB-AHIWAGSCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.45, ALogP 2.91, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1
InChIKey: XWTBXUVJQZBSOM-HNXYLICVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 314.36, ALogP 1.62, HBA 5, HBD 2, PSA 67.84, QED 0.87
Compound (SMILES): NC1=N[C@@]2(c3ccccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIKey: NWEXGZFJCUONNX-RBZYPMLTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.36, ALogP 2.46, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: RTEWOCSPWMDMSY-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.716 nM (pChEMBL 9.140000343322754)
Descriptors: MW 395.46, ALogP 2.52, HBA 8, HBD 0, PSA 74.01, QED 0.67
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nc(C5CC5)ncc4C3)ncnn12
InChIKey: QZVOVBHDQSPRAH-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 377.45, ALogP 2.17, HBA 8, HBD 0, PSA 81.33, QED 0.69