lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(-c3ccc(N4CCOCC4)cc3)c2c1=O
InChIKey: PUUXWHIPRVWSFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 483.57, ALogP 3.34, HBA 8, HBD 0, PSA 72.72, QED 0.44
Compound (SMILES): COCCNc1nc(-c2ccc(O)c(NC=O)c2)cc2ncn(C)c(=O)c12
InChIKey: HYDHMRVUYFSUDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.38, ALogP 1.33, HBA 8, HBD 3, PSA 118.37, QED 0.33
Compound (SMILES): COCCNc1nc(-c2ccc3nc(C)oc3c2)cc2ncn(C)c(=O)c12
InChIKey: GRMRVJUTXDRZEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.39, ALogP 2.5, HBA 8, HBD 1, PSA 95.07, QED 0.54
Compound (SMILES): COCCNc1nc(-c2ccc(NC(C)=O)c(O)c2)cc2ncn(C)c(=O)c12
InChIKey: SCULLKBTRUKYKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.41, ALogP 1.72, HBA 8, HBD 3, PSA 118.37, QED 0.44
Compound (SMILES): Cn1cnc2nc(-c3ccc(N4CCOCC4)cc3)nc(Nc3nc(CO)cs3)c2c1=O
InChIKey: PNCLOGLCYCVZHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 451.51, ALogP 1.92, HBA 11, HBD 2, PSA 118.29, QED 0.47
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCN(C(N)=O)C3)c2c1=O
InChIKey: VSTDBXATCWEBFB-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 449.52, ALogP 1.4, HBA 8, HBD 2, PSA 118.61, QED 0.62
Compound (SMILES): Cn1cnc2cc(-c3ccc([C@H]4CC[C@H](N5CCOCC5)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIKey: ZGZOXQWMKBKWHW-YMPZKCBVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 489.62, ALogP 3.55, HBA 8, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): Cn1cnc2cc(-c3ccc([C@H]4CC[C@H](N5CCOCC5)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O
InChIKey: DJAWSBWFFZYDFN-SSPYTLHUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.65, ALogP 3.17, HBA 8, HBD 1, PSA 83.72, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cn1
InChIKey: ZMCCVQMKEUASOB-LLVKDONJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.36, ALogP 0.93, HBA 8, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCC(C)(O)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIKey: NDANXTXFSFEDRL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.53, ALogP 2.55, HBA 8, HBD 2, PSA 92.51, QED 0.65
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@H](N)CC3)c2c1=O
InChIKey: YCOSUWVNAFCVNY-IYARVYRRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.54, ALogP 2.51, HBA 8, HBD 2, PSA 98.3, QED 0.65
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCC(C)(O)CC4)cc3)nc(N[C@H]3CC[C@@H](N)CC3)c2c1=O
InChIKey: BPDVAAHTILTNMN-KDURUIRLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 462.6, ALogP 3.03, HBA 8, HBD 3, PSA 109.3, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3cccc(-c4cccs4)c3)c2)CC1
InChIKey: VDNCKKRXQVDNLP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 591.78, ALogP 5.14, HBA 7, HBD 2, PSA 121.88, QED 0.37
Compound (SMILES): CC(C)(C)n1c(-c2nc(C#N)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: OCBGBXXDHBCZFF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.48, ALogP 3.34, HBA 10, HBD 1, PSA 137.01, QED 0.45
Compound (SMILES): Cc1ncn(-c2ccc(C#N)nc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChIKey: RJRVZGMNKJRPPZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.51, ALogP 3.65, HBA 10, HBD 1, PSA 137.01, QED 0.44
Compound (SMILES): Cc1ncnn1-c1ccc(C#N)nc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: GNULTTOZNOKDFM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 450.51, ALogP 3.65, HBA 10, HBD 1, PSA 137.01, QED 0.44
Compound (SMILES): CC(C)(C)n1c(-c2nc(C3CC3)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: NEGPZUDOKOYGIZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.54, ALogP 4.35, HBA 9, HBD 1, PSA 113.22, QED 0.43
Compound (SMILES): Cc1ncn(-c2ccc(C#N)nc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C2(C)CCC2)n1
InChIKey: QEVDFCUAKAADFH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.52, ALogP 3.8, HBA 10, HBD 1, PSA 137.01, QED 0.43
Compound (SMILES): Cc1ncnn1-c1ccc(C#N)nc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C1(C)CCC1
InChIKey: SUBRTSYTNPDTMI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.52, ALogP 3.8, HBA 10, HBD 1, PSA 137.01, QED 0.43
Compound (SMILES): COC(=O)c1cccnc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: OYOXDRLGJIXDMU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.46, ALogP 3.68, HBA 8, HBD 1, PSA 108.81, QED 0.52
Compound (SMILES): CNC(=O)c1cccnc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: KQGJLGAHHLIGJA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.47, ALogP 3.25, HBA 7, HBD 2, PSA 111.61, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C#N)nc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: GGASVROGGRQYMR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.47, ALogP 3.55, HBA 9, HBD 1, PSA 132.6, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(C#N)nc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: ZZVDYVDVUXYJKJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 426.48, ALogP 3.12, HBA 8, HBD 2, PSA 135.4, QED 0.51
Compound (SMILES): COc1cccc(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChIKey: WECKLERIGDQMJL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.45, ALogP 3.9, HBA 7, HBD 1, PSA 91.74, QED 0.58
Compound (SMILES): CC(C)(C)n1c(-c2ccccn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: KXQABCVJSVWUGZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.42, ALogP 3.89, HBA 6, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): CC(C)(C)Oc1cccc(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChIKey: PALYSIUIEZDNIW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.53, ALogP 5.07, HBA 7, HBD 1, PSA 91.74, QED 0.5
Compound (SMILES): CC(C)(C)n1c(-c2cccc(F)n2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: XOEAAZDMLDGUPE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.41, ALogP 4.03, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CC(C)(C)n1c(-c2cccc(F)n2)nc2cc(-c3cnc(NCc4cccc(F)n4)nc3)ccc21
InChIKey: DVZXQLQMTHXHEH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.52, ALogP 5.6, HBA 7, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): COc1cccnc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: KOWHFQJWPHOPTR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.45, ALogP 3.9, HBA 7, HBD 1, PSA 91.74, QED 0.58
Compound (SMILES): COc1cc(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c(F)cn1
InChIKey: NVCYXCSOEGBRNC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.44, ALogP 4.04, HBA 7, HBD 1, PSA 91.74, QED 0.57
Compound (SMILES): CC(C)(C)n1c(-c2ccncc2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: MCELGPSEUJCOEX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.42, ALogP 3.89, HBA 6, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): CC(C)(C)n1c(-c2ccnc(Br)c2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: RWVSVDXVRVHMQL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.32, ALogP 4.66, HBA 6, HBD 1, PSA 82.51, QED 0.47
Compound (SMILES): CC(C)(C)n1c(-c2cccnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: WFQDAKDMJXMEML-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.47, ALogP 3.47, HBA 9, HBD 1, PSA 113.22, QED 0.48
Compound (SMILES): CC(C)(C)n1c(-c2cc(F)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: XPVAAGSPAUMGQZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.46, ALogP 3.61, HBA 9, HBD 1, PSA 113.22, QED 0.47
Compound (SMILES): CC(C)(C)n1c(-c2cc(Cl)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: OYRYPGRGMUKOIH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.92, ALogP 4.13, HBA 9, HBD 1, PSA 113.22, QED 0.44
Compound (SMILES): CC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: HLMARNZNRRJDOA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.37, ALogP 4.24, HBA 9, HBD 1, PSA 113.22, QED 0.4
Compound (SMILES): Cc1ncnn1-c1ncccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: LBKCQCPAMPPJPF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Scintillation Proximity Assay: Compounds are assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a Scintillation Proximity Assay format (adapted from S. Charleson et al., Mol. Pharmacol., 1992, 41, 873-879). Cell pellets produced from sf9 insect cells expressing recombinant human FLAP protein are resuspended in buffer A [15 mM Tris-HCl (pH 7.5), 2 mM MgCl2, 0.3 mM EDTA, 1 mM PMSF]. The cells are lysed with a Dounce homogenizer and the material is centrifuged at 10,000xg for 10 minutes. The supernatant is then collected and centrifuged at 100,000xg for 60 minutes. To prepare membrane protein for an assay, an aliquot of the 100,000xg pellet is resuspended in 1 ml of buffer A, Dounce homogenized, and finally subjected to polytron mixing (30 seconds). Membrane protein (25 ul, 5 ug) is mixed with WGA SPA beads (Amersham) and stirred for 1 h. To an assay plate (Perkin Elmer FlexiPlate) is added 25 ul of test compound.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.5, ALogP 3.78, HBA 9, HBD 1, PSA 113.22, QED 0.47