lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(-c3cn[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21
InChIKey: MPYUKVIQGNHMJS-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: In a final reaction volume of 25 μL, ROCK-I (h, amino acids 17-535) (5-10 mU) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and [γ-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.84, ALogP 3.05, HBA 3, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(-c3ccnc(N)c3)cc2)NC(=O)c2cc(Cl)ccc21
InChIKey: LEQJKROPWKTJPY-GOSISDBHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: In a final reaction volume of 25 μL, ROCK-I (h, amino acids 17-535) (5-10 mU) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and [γ-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 3.3, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(N)c3)cc1)C(=O)N2C
InChIKey: QRURHEBCZYOJOF-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: In a final reaction volume of 25 μL, ROCK-I (h, amino acids 17-535) (5-10 mU) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and [γ-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 2.66, HBA 5, HBD 2, PSA 97.55, QED 0.7
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(-c3ccnc4[nH]ccc34)cc2)NC(=O)c2cc(Cl)ccc21
InChIKey: HTGMQNUJODTQNX-FQEVSTJZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: In a final reaction volume of 25 μL, ROCK-I (h, amino acids 17-535) (5-10 mU) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and [γ-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.9, ALogP 4.2, HBA 3, HBD 2, PSA 78.09, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4[nH]ccc34)cc1)C(=O)N2C
InChIKey: DVDJHQZUJJBYLZ-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: In a final reaction volume of 25 μL, ROCK-I (h, amino acids 17-535) (5-10 mU) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and [γ-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.48, ALogP 3.56, HBA 4, HBD 2, PSA 87.32, QED 0.52
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: MXHHMSOYGOLVRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.43, ALogP 2.43, HBA 5, HBD 1, PSA 71.69, QED 0.87
Compound (SMILES): NC(=O)OC(CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JIZYOUDLXROXIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.54, ALogP 4.9, HBA 4, HBD 1, PSA 58.8, QED 0.51
Compound (SMILES): NC(=O)OC(CCCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: UBEFATOHTBJESS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.47, ALogP 3.43, HBA 4, HBD 1, PSA 58.8, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCC(OC(N)=O)c2ccccc2)CC1
InChIKey: TXRPUILYQGZJMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 383.49, ALogP 3.43, HBA 5, HBD 1, PSA 68.03, QED 0.76
Compound (SMILES): NC(=O)OC(CCCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: KMPZINBUQUOENH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 354.45, ALogP 2.82, HBA 5, HBD 1, PSA 71.69, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1-c1nc2ccc(-c3cccc(N4CCOCC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: GQXFQHCPDRKRPV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.67, ALogP 5.72, HBA 8, HBD 1, PSA 95.5, QED 0.27
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3cccc(N4CCOCC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: IFKXVQSFFCJNDF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 515.66, ALogP 6.24, HBA 6, HBD 1, PSA 69.2, QED 0.3
Compound (SMILES): NC1(c2ccc(-n3c(C4CCCCC4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: JPLVXMRQCGJXDF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.68, ALogP 6.31, HBA 6, HBD 1, PSA 69.2, QED 0.34
Compound (SMILES): NC1(c2ccc(-n3c(C4CC4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: UUDGMWJXXJRQBJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.6, ALogP 5.14, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): Nc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: XTLRRCVBGYRDGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 467.96, ALogP 5.12, HBA 7, HBD 2, PSA 108.53, QED 0.36
Compound (SMILES): Cn1cc(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)c(N)n1
InChIKey: KFUFJFNSMNDKIE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.54, ALogP 4.41, HBA 7, HBD 2, PSA 100.57, QED 0.44
Compound (SMILES): Nc1nccnc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: ANASEKUNMNMRQZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.52, ALogP 4.46, HBA 7, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): NC1(c2ccc(-n3c(-c4cccnc4)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIKey: QULMQJDBBZAZJL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 417.52, ALogP 5.49, HBA 5, HBD 1, PSA 69.62, QED 0.42
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIKey: QUNYXZCMKPSHDT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 416.53, ALogP 6.09, HBA 4, HBD 1, PSA 56.73, QED 0.39
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccccc4O)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIKey: FFZRJRJBNRBCEZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 432.53, ALogP 5.8, HBA 5, HBD 2, PSA 76.96, QED 0.38
Compound (SMILES): NC1(c2ccc(-n3c(-c4cccnc4F)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIKey: DGFVFZMCYYGULX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.51, ALogP 5.63, HBA 5, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): Nc1ccccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: AKMSUIRWGORRAN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 431.54, ALogP 5.67, HBA 5, HBD 2, PSA 82.75, QED 0.36
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccccn4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: LIWLKTOEQJPAAM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 502.62, ALogP 5.32, HBA 7, HBD 1, PSA 82.09, QED 0.35
Compound (SMILES): NC1(c2ccc(-n3c(-c4cc[nH]n4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: RFKSSTBMOKGXNL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 491.6, ALogP 4.65, HBA 7, HBD 2, PSA 97.88, QED 0.37
Compound (SMILES): NC1(c2ccc(-n3c(-c4cccc(O)c4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: TWWBXGGEFLRFLN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 517.63, ALogP 5.63, HBA 7, HBD 2, PSA 89.43, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4cccc(N5CCOCC5)c4)nc3n2-c2ccc(C3(N)CCC3)cc2)cc1
InChIKey: FHMAAJGJPPWXPV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 531.66, ALogP 5.94, HBA 7, HBD 1, PSA 78.43, QED 0.29
Compound (SMILES): NC1(c2ccc(-n3c(-c4cccc(F)c4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: VQEGLCNRTWJNCF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 519.62, ALogP 6.07, HBA 6, HBD 1, PSA 69.2, QED 0.31
Compound (SMILES): NC1(c2ccc(-n3c(-c4cccc(Cl)c4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: IWQLBXFDIXJOJQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 536.08, ALogP 6.58, HBA 6, HBD 1, PSA 69.2, QED 0.28
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: KFFWZICUIQRATA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.08, ALogP 6.58, HBA 6, HBD 1, PSA 69.2, QED 0.28
Compound (SMILES): NC1(c2ccc(-n3c(-c4ncccn4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: FFHWLTVMVGOGQG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 503.61, ALogP 4.72, HBA 8, HBD 1, PSA 94.98, QED 0.37
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccnnc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIKey: HTGUOCBSJXJZJY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.61, ALogP 4.72, HBA 8, HBD 1, PSA 94.98, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(-c4ccccc4)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: WOUGLXJNCVQYLP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 487.61, ALogP 5.79, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(NCc5ccccc5)nc43)cc2)CCC1
InChIKey: IJWWPJRMHHINSA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.57, ALogP 6.04, HBA 5, HBD 2, PSA 68.76, QED 0.33
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(Nc5ccccc5)nc43)cc2)CCC1
InChIKey: GUBONGHIIKURSM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay: AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology. AKT1 activation was achieved by the addition of the activating kinases PDK1 and MAPKAPK2, lipid vesicles, and ATP. The extent of peptide phosphorylation was determined using a phospho-AKT substrate antibody and acceptor beads conjugated to Protein A and donor beads conjugated to streptavidin that bind to the biotin on the peptide. Excitation of the donor beads converted ambient oxygen to excited singlet oxygen which, when in close proximity to acceptor beads, reacted with acceptor beads resulting in signal amplification.
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 431.54, ALogP 6.17, HBA 5, HBD 2, PSA 68.76, QED 0.35
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(C#N)cc3OC(F)(F)F)ccc2F)N=C1N
InChIKey: LVOJRTFUMCPUIR-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.44, ALogP 4.37, HBA 6, HBD 2, PSA 103.74, QED 0.66
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCCC3C#N)ccc2F)N=C1N
InChIKey: NWIKYHDOXQYHFA-QRGKXYNMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.46, ALogP 2.96, HBA 5, HBD 2, PSA 94.51, QED 0.85
Compound (SMILES): CN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(C#N)cc3C(F)(F)F)ccc2F)N=C1N
InChIKey: ZLVJZYYAWCAHNK-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.44, ALogP 4.49, HBA 5, HBD 2, PSA 94.51, QED 0.68
Compound (SMILES): Cc1ccc(Nc2ccc(F)c(C3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cc1
InChIKey: LRCKYYWVNDOFGU-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.46, ALogP 3.91, HBA 4, HBD 2, PSA 70.72, QED 0.86
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(C#N)ccc3F)ccc2F)N=C1N
InChIKey: RPSZAZWPEGFBRO-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.43, ALogP 3.61, HBA 5, HBD 2, PSA 94.51, QED 0.83
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(F)c(C#N)cc3F)ccc2F)N=C1N
InChIKey: QKDQGCFCVYWBCV-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.42, ALogP 3.75, HBA 5, HBD 2, PSA 94.51, QED 0.8
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cccc(C#N)c3)ccc2F)N=C1N
InChIKey: SUOXQELZQZJXPN-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.44, ALogP 3.47, HBA 5, HBD 2, PSA 94.51, QED 0.85
Compound (SMILES): CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(C#N)cc3Cl)ccc2F)N=C1N
InChIKey: VCMRXCPXJUVWAY-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.88, ALogP 4.12, HBA 5, HBD 2, PSA 94.51, QED 0.79