lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: CKOVTZLSHMUOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 337.4, ALogP 2.73, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): COc1cc(-c2ccccn2)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12
InChIKey: BWXUPLGAJFJOEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 412.5, ALogP 3.35, HBA 8, HBD 0, PSA 86.45, QED 0.46
Compound (SMILES): COc1cc(-c2cccnc2)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12
InChIKey: PEWROHMGLOMWMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.5, ALogP 3.35, HBA 8, HBD 0, PSA 86.45, QED 0.46
Compound (SMILES): CNc1nn2c(C)c(Cl)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: JPXVPWVWRQVUBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.83, ALogP 2.87, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c(-c3ccccn3)cc(-c3ccccn3)nc2c1S(=O)(=O)c1ccccc1
InChIKey: WZVQTIYBYVKRRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.5, ALogP 3.73, HBA 8, HBD 1, PSA 102.14, QED 0.44
Compound (SMILES): CNc1nn2c(C)cc(-c3ccncc3)nc2c1S(=O)(=O)c1ccccc1
InChIKey: FLMBPFVSVIWLEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.45, ALogP 2.97, HBA 7, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): CNc1nn2c(-c3cccnc3)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: KHNJXKQEHWUVIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 365.42, ALogP 2.67, HBA 7, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): CNc1nn2c(-c3cccnc3)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: ZXEMBLFFTYVRNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.45, ALogP 2.97, HBA 7, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): CNc1nn2c(OC)cc(-c3cccnc3)nc2c1S(=O)(=O)c1ccccc1
InChIKey: RQGZCEUPKJEOAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.44, ALogP 2.67, HBA 8, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c2ccccc2N1
InChIKey: DXQIPZCTGFEJOY-AERCQKQUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) were prepared by lysing cells in ice-cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration 1-3mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.57, ALogP 4.86, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COc1ccc2c(n1)NC(=O)CC(=O)N2C1CCN(C2/C=C\CCCCC2)CC1
InChIKey: YWAUKNYPCVZKBR-ALCCZGGFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) were prepared by lysing cells in ice-cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration 1-3mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 398.51, ALogP 3.12, HBA 5, HBD 1, PSA 74.77, QED 0.63
Compound (SMILES): COc1ccc2c(n1)N(C1CCN(C3/C=C\CCCCC3)CC1)C(=O)CC(=O)N2
InChIKey: NEQQBFAZUUAWQM-ALCCZGGFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) were prepared by lysing cells in ice-cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration 1-3mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.
Measurement: Ki = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.51, ALogP 3.12, HBA 5, HBD 1, PSA 74.77, QED 0.63
Compound (SMILES): COC(=O)C1(N2CCC(N3C(=O)CC(=O)Nc4ccc(F)cc43)CC2)CCCCCCC1
InChIKey: VUXOSNCVQLRPSP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) were prepared by lysing cells in ice-cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration 1-3mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.54, ALogP 3.62, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)C1=C(n2c(=O)c(=O)[nH]c3ccccc32)CCN(C2CCCCCCC2)C1
InChIKey: DIJLEUMMARGYAS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) were prepared by lysing cells in ice-cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration 1-3mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.
Measurement: Ki = 1777 nM (pChEMBL 5.75)
Descriptors: MW 486.62, ALogP 4.04, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): COc1cnc(C(=O)Nc2cccc(C3(C4CCCCC4)CSC(N)=N3)c2)cn1
InChIKey: NPHZTQGJWPDARN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.53, ALogP 3.57, HBA 7, HBD 2, PSA 102.49, QED 0.78
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(O)cn3)c2)(C2CCCCC2)CS1
InChIKey: NMQIAWGHGQYFFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.52, ALogP 3.88, HBA 6, HBD 3, PSA 100.6, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1
InChIKey: PRRHDZGJWFVLLQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing wild type betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 376.84, ALogP 3.92, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): CC(C)=C1C[C@@](C)(c2cc(NC(=O)c3cnc(C)cn3)ccc2F)N=C(N)S1
InChIKey: CZUZBVXITXQFIC-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.5, ALogP 4.14, HBA 6, HBD 2, PSA 93.26, QED 0.81
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CC(=C(C)C)SC(N)=N3)c2)cn1
InChIKey: KGOHZCKUSDEIQA-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.49, ALogP 3.84, HBA 7, HBD 2, PSA 102.49, QED 0.79
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SC=C3C)c2)cn1
InChIKey: TZBBBHJEGUZHNW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.44, ALogP 3.06, HBA 7, HBD 2, PSA 102.49, QED 0.84
Compound (SMILES): CC1=CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(C)cn2)ccc1F
InChIKey: BENXRHGKKPMPCO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.44, ALogP 3.36, HBA 6, HBD 2, PSA 93.26, QED 0.86
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SC=C3C)c2)cn1
InChIKey: IVWWVVVKPGCOOY-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.46, ALogP 3.06, HBA 7, HBD 2, PSA 102.49, QED 0.73
Compound (SMILES): COCCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)nc1
InChIKey: YJZQEEVMBLREDL-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.48, ALogP 3.29, HBA 7, HBD 2, PSA 98.83, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)n(C)n1
InChIKey: APOPWCCKNBZDGX-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.43, ALogP 2.91, HBA 6, HBD 2, PSA 85.3, QED 0.88
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(-c4ncco4)cn3)ccc2F)C=CSC(N)=N1
InChIKey: JJCQQVUBZIXYGN-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.43, ALogP 3.31, HBA 8, HBD 2, PSA 119.29, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(-c4ccc[nH]4)cn3)ccc2F)C=CSC(N)=N1
InChIKey: YZPGFBRFPHAZQQ-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.47, ALogP 4.26, HBA 5, HBD 3, PSA 96.16, QED 0.6
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(C3(C(F)(F)F)CCSC(N)=N3)c2)cn1
InChIKey: WZPFEWICESTLJD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.41, ALogP 3.25, HBA 6, HBD 2, PSA 93.26, QED 0.83
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3cnc(OCCF)cn3)c2)(C(F)(F)F)CCS1
InChIKey: VMTMMFRWDONPDM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 443.43, ALogP 3.29, HBA 7, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): COc1cnc(C(=O)Nc2cccc(C3(C(F)(F)F)CCSC(N)=N3)c2)cn1
InChIKey: PGXPQOXTAQHLQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 411.41, ALogP 2.95, HBA 7, HBD 2, PSA 102.49, QED 0.8
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3cnc(OC)cn3)ccc2F)N=C(N)S1
InChIKey: RIMDLOYRRDVOKF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.44, ALogP 3.06, HBA 7, HBD 2, PSA 102.49, QED 0.84
Compound (SMILES): C=C1C[C@@](C)(c2cc(NC(=O)c3cnc(C)cn3)ccc2F)N=C(N)S1
InChIKey: QZQWHMZFYGSGBR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.44, ALogP 3.36, HBA 6, HBD 2, PSA 93.26, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(F)c2)(c2cccc(NC(=O)c3ncc(Cl)cc3Cl)c2)CS1
InChIKey: ZIESMOMMMSUWDL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.35, ALogP 5.08, HBA 5, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): COc1ccc(C2(c3cccc(NC(=O)c4ncc(Cl)cc4Cl)c3)CSC(N)=N2)cc1O
InChIKey: LYIXHSBICKAVDY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 489.38, ALogP 4.66, HBA 7, HBD 3, PSA 109.83, QED 0.48
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C=CSC(N)=N1
InChIKey: IFZDIAKAFRXVOQ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21 (DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu fluorogenic peptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.85, ALogP 3.79, HBA 6, HBD 2, PSA 104.16, QED 0.81
Compound (SMILES): Cn1ccnc1COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)cn1
InChIKey: KEKPFHZBWJUZPV-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.5, ALogP 2.97, HBA 9, HBD 2, PSA 120.31, QED 0.59
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCc4ncc[nH]4)cn3)ccc2F)C=CSC(N)=N1
InChIKey: AEAGJGOSNUCBGG-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.48, ALogP 2.96, HBA 8, HBD 3, PSA 131.17, QED 0.54
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cc4n(n3)CCN4)ccc2F)C=CSC(N)=N1
InChIKey: JGSHZHANJDWJJX-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 372.43, ALogP 2.49, HBA 7, HBD 3, PSA 97.33, QED 0.77
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(NS(C)(=O)=O)cn3)ccc2F)C=CSC(N)=N1
InChIKey: JDRDVXZQWKELNV-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 436.49, ALogP 2.03, HBA 8, HBD 3, PSA 139.43, QED 0.65
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(-n4cncn4)cn3)ccc2F)C=CSC(N)=N1
InChIKey: GGYSKNPJTWNUPH-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.44, ALogP 2.24, HBA 9, HBD 2, PSA 123.97, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(-n4ccnn4)cn3)ccc2F)C=CSC(N)=N1
InChIKey: XBSFBXNLSIOBOR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.44, ALogP 2.24, HBA 9, HBD 2, PSA 123.97, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(-n4nccn4)cn3)ccc2F)C=CSC(N)=N1
InChIKey: OYPUAKBOHVWSIH-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.44, ALogP 2.24, HBA 9, HBD 2, PSA 123.97, QED 0.68
Compound (SMILES): Cc1ncnn1-c1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)cn1
InChIKey: BWSDBMKPTXUZJP-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.47, ALogP 2.55, HBA 9, HBD 2, PSA 123.97, QED 0.66
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C=CSC(N)=N1
InChIKey: ILCHBMXUEANZSX-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.39, ALogP 3.4, HBA 5, HBD 2, PSA 80.37, QED 0.88