lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc(Br)c(Br)[nH]4)c3N)ccc2[nH]1
InChIKey: GGOULWQHNSLDAO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme Inhibition Assay: The FGFR1-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR1 enzyme (Carna Biosciences, cat. 08-133). 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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.12, ALogP 3.72, HBA 5, HBD 3, PSA 105.38, QED 0.4
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc(-c5cccnc5)c(-c5cccnc5)[nH]4)c3N)ccc2[nH]1
InChIKey: SFLNGTDFCHOKBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme Inhibition Assay: The FGFR1-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR1 enzyme (Carna Biosciences, cat. 08-133). 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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.5, ALogP 4.32, HBA 7, HBD 3, PSA 131.16, QED 0.33
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)O)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: JHGGRSSNWWYNRP-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.44, ALogP 4.2, HBA 6, HBD 2, PSA 106.92, QED 0.55
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)NC2CC2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: BRLYMJFQFIROKN-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 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 4.39, HBA 6, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)Nc2ccncc2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: TXGKTJNTZQOYEI-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 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 463.55, ALogP 5.14, HBA 7, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: XHZDHMIGRYSMMD-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 400.49, ALogP 3.86, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(F)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: MVANLGQSPHWGFY-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 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 418.48, ALogP 4, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CNC(=O)c1cc(OC)ccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: KPPAQVDASUJCDU-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 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.51, ALogP 3.87, HBA 7, HBD 2, PSA 107.95, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(C#N)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: RZAKHCVNJSYQOI-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 425.5, ALogP 3.73, HBA 7, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(-c2nn[nH]n2)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: CXDOYFDQZNMNSF-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 = 110.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.53, ALogP 3.04, HBA 9, HBD 3, PSA 153.18, QED 0.36
Compound (SMILES): CC(C)(C)n1c(-c2cc(C#N)ccc2C(=O)NC#N)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: ACNNVLDWLIRERT-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 = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 436.48, ALogP 3.58, HBA 8, HBD 2, PSA 146.3, QED 0.37
Compound (SMILES): CC(C)(C)n1c(-c2cc(C#N)ccc2C(=O)NS(C)(=O)=O)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: XYGKZNHJRRAKLL-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 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 489.56, ALogP 3.06, HBA 9, HBD 2, PSA 156.65, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(F)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIKey: RLTSWHSAPZGBLD-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.5, ALogP 4.34, HBA 6, HBD 1, PSA 89.93, QED 0.52
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(N)=O)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: ZDUGYNHKRNLEPY-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 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 386.46, ALogP 3.6, HBA 6, HBD 2, PSA 112.71, QED 0.56
Compound (SMILES): CC(C)(C)n1c(-c2cc(C(=O)O)ccc2F)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: JLAWBYDDWQXMNI-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.43, ALogP 4.33, HBA 6, HBD 2, PSA 106.92, QED 0.53
Compound (SMILES): CC(C)(C)n1c(-c2cccc(C(=O)O)c2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: AYPSCJZWIYALOZ-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 = 644.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.44, ALogP 4.2, HBA 6, HBD 2, PSA 106.92, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: VXDWBTJFARAIIT-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.47, ALogP 4.28, HBA 7, HBD 1, PSA 95.92, QED 0.51
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)NCC2CCCO2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: XAUVXAPFCVJCMJ-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 470.58, ALogP 4.41, HBA 7, HBD 2, PSA 107.95, QED 0.45
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)Nc2cccnc2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: CAZMFAUZNQZJEF-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.55, ALogP 5.14, HBA 7, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): CCNC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: OCXPEEFBBQXHDC-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 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 414.51, ALogP 4.25, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: RICSGEKTDWRRFD-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.58, ALogP 3.79, HBA 7, HBD 2, PSA 101.96, QED 0.46
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)NC2CCNCC2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: ACVYXPYPSOYVRW-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 469.59, ALogP 3.98, HBA 7, HBD 3, PSA 110.75, QED 0.42
Compound (SMILES): CC(C)NC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: RQBIUAYKNBWRTN-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 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.54, ALogP 4.64, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CN(C(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C)c1ccccn1
InChIKey: UILLFQIJGKKBGC-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.57, ALogP 5.17, HBA 7, HBD 1, PSA 102.82, QED 0.38
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)N2CCOCC2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: BMKQQLOHUPSGER-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.55, ALogP 3.97, HBA 7, HBD 1, PSA 99.16, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: BKEHJVQKSUYYDE-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.51, ALogP 4.2, HBA 6, HBD 1, PSA 89.93, QED 0.54
Compound (SMILES): CNC(=O)c1cc(F)ccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: FLCMVFHISLHISR-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 418.48, ALogP 4, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(F)c1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: LMWRYQNSVAVXPG-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.48, ALogP 4, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): COc1cncc(-c2ccc3c(c2)nc(-c2cccc(C(N)=O)c2)n3C(C)(C)C)c1
InChIKey: PCGYOZPNYZQBLI-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.48, ALogP 4.63, HBA 5, HBD 1, PSA 83.03, QED 0.54
Compound (SMILES): COCCNC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: FPRSKCQHEWQLFD-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 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.54, ALogP 3.87, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2C(=O)Nc2ccccn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIKey: ILLHEVNYTPWDPF-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.55, ALogP 5.14, HBA 7, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIKey: KJMBVOHNMLBGJW-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 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 442.57, ALogP 5.03, HBA 6, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: DCUZDOXGNVJQQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1
InChIKey: XEOCHFFUOJNUJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 520.89, ALogP 5.34, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: OLAMLYBYQCPMGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 520.89, ALogP 5.39, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: SPHYMLXPNYQMAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 710.33, ALogP 8.42, HBA 5, HBD 1, PSA 53.4, QED 0.18