lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccccc1
InChIKey: YPYKQYCRKFEEBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.53, ALogP 5.6, HBA 5, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: XEWHZMFYZZLOMW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 523.54, ALogP 5.47, HBA 6, HBD 1, PSA 98.98, QED 0.34
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(COc2ccc(F)cc2)cc1)c1ccccc1C(F)(F)F
InChIKey: IIQAEIKLTAJTNG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 503.48, ALogP 5.68, HBA 5, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): CCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccccc1
InChIKey: SEZIHNWPKZJZAK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.56, ALogP 5.99, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(CN2CCOc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: JVMPYBKXCOJXKQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526.54, ALogP 5.36, HBA 6, HBD 1, PSA 84.42, QED 0.36
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1cccc(F)c1
InChIKey: XEDHXTVXKPWUAQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.52, ALogP 5.74, HBA 5, HBD 1, PSA 75.19, QED 0.32
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(COc2ccc(Cl)nc2)cc1)c1ccccc1C(F)(F)F
InChIKey: WVNXFUOTDDMKDD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.92, ALogP 5.59, HBA 6, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(Cn2c(-c3ccccn3)cc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: LHDGNNKVCYWAGN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 585.61, ALogP 7.03, HBA 6, HBD 1, PSA 89.77, QED 0.22
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(Cn2ccc3cc(F)ccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: ROJQOVLILNFYQA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.52, ALogP 6.11, HBA 5, HBD 1, PSA 76.88, QED 0.27
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(COc2ccccc2)cc1)c1ccccc1C(F)(F)F
InChIKey: LADJXPBENVWQSH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.49, ALogP 5.54, HBA 5, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: BDLFEHOTOACPIS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 532.98, ALogP 6.25, HBA 5, HBD 1, PSA 75.19, QED 0.3
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(C#N)cc1
InChIKey: KMGXJGSTDDYGEW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 489.99, ALogP 5.11, HBA 6, HBD 1, PSA 98.98, QED 0.39
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: BYESASWLZSCSKE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 567.42, ALogP 6.91, HBA 5, HBD 1, PSA 75.19, QED 0.26
Compound (SMILES): N#Cc1ccc(OCc2ccc(-c3nccnc3NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)cc1
InChIKey: SFBSSYWBZPFBJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.5, ALogP 5.41, HBA 6, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(Cn2ccc3ccc(F)cc32)cc1)c1ccccc1C(F)(F)F
InChIKey: YSOFERFBJRXWPH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 526.52, ALogP 6.11, HBA 5, HBD 1, PSA 76.88, QED 0.27
Compound (SMILES): COc1ccc2c(c1)cc(C)n2Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: OPWCXLBGIUCEAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 519.03, ALogP 5.92, HBA 6, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): COc1ccc(OCc2ccc(-c3nccnc3NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)cc1
InChIKey: HRBCKLQEWYETLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.51, ALogP 5.55, HBA 6, HBD 1, PSA 90.41, QED 0.33
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(CN(Cc2ccccc2)c2ccccn2)cc1)c1ccccc1Cl
InChIKey: ZZEJVEXVDOBXSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 542.06, ALogP 6.2, HBA 6, HBD 1, PSA 88.08, QED 0.24
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(CN2CCc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: CUGRVWOJFYHAGN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 510.54, ALogP 5.53, HBA 5, HBD 1, PSA 75.19, QED 0.37
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(Cl)cc1Cl
InChIKey: HZFVBIWYOXIAFA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 567.42, ALogP 6.91, HBA 5, HBD 1, PSA 75.19, QED 0.26
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(COc2cccc(Cl)c2)cc1)c1ccccc1C(F)(F)F
InChIKey: BJDULRFTCORWTA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 519.93, ALogP 6.2, HBA 5, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(F)cc1F
InChIKey: KYAYPIPAYGFMQF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 500.96, ALogP 5.51, HBA 5, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): Cc1cc2ccccc2n1Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: CLPBOGUIFOKTHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 522.55, ALogP 6.27, HBA 5, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(Cn2ccc3cc(F)ccc32)cc1)c1ccccc1Cl
InChIKey: NIHWMQBNJSHNSU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.96, ALogP 5.74, HBA 5, HBD 1, PSA 76.88, QED 0.33
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccccc1F
InChIKey: CTWFCRXUEWXSTL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 482.97, ALogP 5.37, HBA 5, HBD 1, PSA 75.19, QED 0.38
Compound (SMILES): Cc1cc2ccccc2n1Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: ARTDRSOXFXPENH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 489, ALogP 5.91, HBA 5, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=S(=O)(Nc1nccnc1-c1ccc(CN(Cc2ccccc2)c2ccccn2)cc1)c1ccccc1C(F)(F)F
InChIKey: RDCBRAVRIZBSMK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 575.62, ALogP 6.57, HBA 6, HBD 1, PSA 88.08, QED 0.21
Compound (SMILES): CCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccccn1
InChIKey: IIFMRCKHFBJBGB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.99, ALogP 5.02, HBA 6, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): Cc1cc2cc(Cl)ccc2n1Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: RXXBTTGCFYIOAT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The compounds of the present invention inhibit the binding of PGD2 to its receptor CRTH2. The inhibitory activity can be investigated by a radioligand binding assay (Sawyer et al., Br. J. Pharmocol 2002, 137, 1163-72). The radioligand binding assay was performed at room temperature in binding buffer (10 mM HEPES/KOH pH 7.4, mM MnCl2, with protease inhibitor cocktail tablets), containing 1.5 nM [3H]PGD2 (Amersham, 156 Cie/mmol), and 10 ug of hCRTH2 HEK293 (EBNA) cell membrane protein in a final volume of 100 ul in 96 well plates (Corning, USA). Non-specific binding was determined in the presence of 1 uM PGD2 (Cayman, USA). Competing pyrazine sulfonamides were diluted in dimethylsulphoxide so that the total volume of dimethylsulfoxide was kept constant at 1% dimethylsulphoxide (Me2SO). 10 ul of the pyrazine sulfonamides were added. Incubation (60 min at room temperature) was terminated by rapid filtration through 96 wells hydrophobic GF/C Unifilter plates.
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 557, ALogP 6.93, HBA 5, HBD 1, PSA 76.88, QED 0.25
Compound (SMILES): Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br
InChIKey: ATFXVNUWQOXRRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.13, ALogP 1.19, HBA 7, HBD 1, PSA 87.44, QED 0.77
Compound (SMILES): Nc1nc(-n2cccn2)nc(N2CCCC2)c1Br
InChIKey: RZNYFNPNRHLKTG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 309.17, ALogP 1.61, HBA 6, HBD 1, PSA 72.86, QED 0.91
Compound (SMILES): Nc1nc(-n2cccn2)nc(NC2CCCC2)c1Br
InChIKey: CQMIUDXRCZBOOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 323.2, ALogP 2.36, HBA 6, HBD 2, PSA 81.65, QED 0.91
Compound (SMILES): Nc1nc(-n2cccn2)nc(N2CCCCC2)c1Br
InChIKey: JJVSQYWMMZXTGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.2, ALogP 2, HBA 6, HBD 1, PSA 72.86, QED 0.91
Compound (SMILES): Nc1nc(-n2cccn2)nc(NC2CC2)c1Br
InChIKey: DNWLPKMXZITGRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 295.14, ALogP 1.58, HBA 6, HBD 2, PSA 81.65, QED 0.9
Compound (SMILES): Nc1nc(-n2cccn2)nc(N2CCC2)c1Br
InChIKey: BBAXFDLDZBPZRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 295.14, ALogP 1.22, HBA 6, HBD 1, PSA 72.86, QED 0.9
Compound (SMILES): Nc1nc(-n2cccn2)nc(NC2CCC2)c1Br
InChIKey: VUEAJDKKLYSRME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.17, ALogP 1.97, HBA 6, HBD 2, PSA 81.65, QED 0.91
Compound (SMILES): CN(C)c1nc(-n2cccn2)nc(N)c1Br
InChIKey: XFEJMGUHELBLFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 283.13, ALogP 1.07, HBA 6, HBD 1, PSA 72.86, QED 0.89
Compound (SMILES): COC[C@H]1CCCN1c1nc(-n2cccn2)nc(N)c1Br
InChIKey: OYRRDHILGFQVLW-SECBINFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.22, ALogP 1.62, HBA 7, HBD 1, PSA 82.09, QED 0.9