lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)cs2)c1
InChIKey: YZAQSGMOAYQDAV-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 482.59, ALogP 3.66, HBA 7, HBD 3, PSA 113.24, QED 0.49
Compound (SMILES): COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
InChIKey: YBWLXPNKRDWXAP-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.53, ALogP 4.98, HBA 6, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
InChIKey: NENYUFKIMYPYBK-XHSDSOJGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.59, ALogP 5.75, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
InChIKey: LHUASYMEOPGJLS-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.56, ALogP 5.37, HBA 6, HBD 2, PSA 90.13, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(F)c3F)n2)C1
InChIKey: QECUEJIBDRRTOL-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.5, ALogP 5.11, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(Cl)c3F)n2)C1
InChIKey: QFGXSSFSKIVBOP-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.95, ALogP 5.62, HBA 5, HBD 2, PSA 80.9, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cc(O)cc3F)n2)C1
InChIKey: NPIIOAIPYXDRBZ-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.51, ALogP 4.67, HBA 6, HBD 3, PSA 101.13, QED 0.54
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1F
InChIKey: WSTRRKGONYVANU-LBOSBVAVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim2 kinase and 20 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 8 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM2, 4 μM ATP, 10 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.5, ALogP 4.91, HBA 5, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)C4=CC5C=CC=CC5N4)c3N)ccc2[nH]1
InChIKey: TVFMZRKDNNYDFP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.41, ALogP 2.42, HBA 6, HBD 3, PSA 101.62, QED 0.62
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(O)CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: KUVWKWBBXWESBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 469.55, ALogP 3.31, HBA 7, HBD 4, PSA 128.85, QED 0.29
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCNCC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: YAQMWABNMQSFJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 454.54, ALogP 2.76, HBA 7, HBD 4, PSA 120.65, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: WGEUPMAJTYQVEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 485.55, ALogP 3.06, HBA 8, HBD 3, PSA 127.08, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OC6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: FBKIPMHVNJQANW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 456.51, ALogP 3.91, HBA 7, HBD 3, PSA 123.84, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(F)c(Br)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: XRLFKHYILNWINJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 453.27, ALogP 4.25, HBA 5, HBD 3, PSA 105.38, QED 0.36
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(F)cc6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: LARHWOZUTTUWPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 450.48, ALogP 5.16, HBA 5, HBD 3, PSA 105.38, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cccc(C(F)(F)F)c6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: QRNIDLJCQJRXOX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.48, ALogP 6.04, HBA 5, HBD 3, PSA 105.38, QED 0.26
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CCCC(F)(F)C6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: XPJZNFSHCZZAQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 503.51, ALogP 4.22, HBA 6, HBD 3, PSA 125.69, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)NCC(F)(F)F)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: SSCBEDGUPGJMQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.44, ALogP 3.64, HBA 6, HBD 4, PSA 134.48, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(C(F)(F)F)cn6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: OQIOOVKROVOWAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.47, ALogP 5.43, HBA 6, HBD 3, PSA 118.27, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CO)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: HKLFXGIFTLYVQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.42, ALogP 2.84, HBA 6, HBD 4, PSA 125.61, QED 0.35
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCN(C)CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: YRFNUGHTYVDUEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.59, ALogP 2.98, HBA 8, HBD 3, PSA 121.09, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCC6(C)COC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: KTMMZCLUGNPLAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.51, ALogP 3.77, HBA 7, HBD 3, PSA 123.84, QED 0.33
Compound (SMILES): COCCN(CCOC)Cc1ccc2cc(C(=O)C3C=NN(c4ccc5[nH]c(C)nc5c4)C3N)[nH]c2c1
InChIKey: NKOQGUAOVGXWMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.61, ALogP 3.04, HBA 8, HBD 3, PSA 124.86, QED 0.27
Compound (SMILES): C#CCN(C)Cc1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: FIPQREIXXPPEPA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.51, ALogP 3.42, HBA 6, HBD 3, PSA 108.62, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCOC[C@@H]6C)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: PKDVKKBPKSYAPH-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 469.55, ALogP 3.57, HBA 7, HBD 3, PSA 117.85, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(Br)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: AMMKZXLXQZTHBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.29, ALogP 4.11, HBA 5, HBD 3, PSA 105.38, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ncccc5[nH]4)c3N)ccc2[nH]1
InChIKey: FWUPGRCAIARXDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.38, ALogP 2.75, HBA 6, HBD 3, PSA 118.27, QED 0.43
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(I)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: XVPPCNTYUSCWJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 482.29, ALogP 3.96, HBA 5, HBD 3, PSA 105.38, QED 0.27
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(C)cccc5[nH]4)c3N)ccc2[nH]1
InChIKey: BWALYWIIRRRSEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.42, ALogP 3.66, HBA 5, HBD 3, PSA 105.38, QED 0.42
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(C(C)C)cccc5[nH]4)c3N)ccc2[nH]1
InChIKey: ZHKJWOIKWGAMMG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.47, ALogP 4.47, HBA 5, HBD 3, PSA 105.38, QED 0.39
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(Cc6ccccc6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: OSUOMNGUILCJQE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.51, ALogP 4.94, HBA 5, HBD 3, PSA 105.38, QED 0.33
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6=C(C(F)(F)F)CCC=C6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: ANBUERYCJLDFHA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 502.5, ALogP 6.02, HBA 5, HBD 3, PSA 105.38, QED 0.26
Compound (SMILES): C#Cc1cccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc12
InChIKey: VYUVGFPNMUTKOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.41, ALogP 3.33, HBA 5, HBD 3, PSA 105.38, QED 0.33
Compound (SMILES): Cc1nc2c(F)cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1
InChIKey: WYPRMGVPTUGHFM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.38, ALogP 3.49, HBA 5, HBD 3, PSA 105.38, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: JCPZKXGIFPYHHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 486.94, ALogP 3.35, HBA 7, HBD 3, PSA 108.48, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(F)c3F)ncnc2cc1OCCNC(C)=O
InChIKey: YHAXBZNUIZZLFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.4, ALogP 3.43, HBA 6, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(F)c(Br)cc3F)ncnc2cc1OCCNC(C)=O
InChIKey: UGPMTGRGGQYKIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.31, ALogP 4.05, HBA 6, HBD 3, PSA 105.24, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCNC(C)=O
InChIKey: PSPLRUCSARYWEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.31, ALogP 4.05, HBA 6, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(C)=O
InChIKey: TZDAEWGVZVGBPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.31, ALogP 4.46, HBA 6, HBD 3, PSA 105.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3Cl)ncnc2cc1OCCNC(C)=O
InChIKey: GANZOBRZAGYPGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 494.77, ALogP 4.97, HBA 6, HBD 3, PSA 105.24, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: FYZZYOSCIAZCBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 549.38, ALogP 3.6, HBA 7, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: ARBSTGKTOSHPOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.38, ALogP 3.6, HBA 7, HBD 3, PSA 108.48, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CCN(CC)CC
InChIKey: YRLMDFYRQYWKJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 591.46, ALogP 4.77, HBA 7, HBD 3, PSA 108.48, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CCN1CCCCC1
InChIKey: KXWGCUQJTHVLTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 603.47, ALogP 4.91, HBA 7, HBD 3, PSA 108.48, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CCCN(C)C
InChIKey: ZSDKABQQQPOUIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 577.43, ALogP 4.38, HBA 7, HBD 3, PSA 108.48, QED 0.17