lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N(C)C(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: DYNUOWFKWPVKKC-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 540.11, ALogP 4.43, HBA 5, HBD 1, PSA 85.85, QED 0.56
Compound (SMILES): Cc1cc(C(=O)NC2CCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: VLDHAXJQQANHCX-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 538.09, ALogP 4.23, HBA 5, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Br)c(C)c3)CC2)n1
InChIKey: HITKWWBAAMNPJX-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 556.51, ALogP 3.76, HBA 5, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): CCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: PWECZSTXXURXCH-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 526.08, ALogP 3.9, HBA 5, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): COc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: RBMGDTKBYRBBOQ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 231.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 528.05, ALogP 3.35, HBA 6, HBD 1, PSA 95.08, QED 0.59
Compound (SMILES): CCCCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: GMZNPEVSWOSGIT-AREMUKBSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 554.14, ALogP 4.68, HBA 5, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: XKVUMIOOBCRTBK-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 532.47, ALogP 3.99, HBA 5, HBD 1, PSA 85.85, QED 0.61
Compound (SMILES): Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C(C)C)n3)CC2)ccc1Cl
InChIKey: RSBUVLAGKFKMCT-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 540.11, ALogP 4.46, HBA 5, HBD 1, PSA 85.85, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(F)c(C)c3)CC2)n1
InChIKey: DRTQKAKOLNLJIV-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 495.6, ALogP 3.13, HBA 5, HBD 1, PSA 85.85, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1
InChIKey: UGHANIQBLJXNGL-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 566.02, ALogP 4.36, HBA 5, HBD 1, PSA 85.85, QED 0.56
Compound (SMILES): Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C4CC4)n3)CC2)ccc1Cl
InChIKey: PSQWVAHRODEKJJ-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 538.09, ALogP 4.22, HBA 5, HBD 1, PSA 85.85, QED 0.57
Compound (SMILES): CCc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C)n3)CC2)ccc1Cl
InChIKey: KQCOGJOTIOGMPG-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.08, ALogP 3.9, HBA 5, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): C#Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: IBLWQMSABLXXHK-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.05, ALogP 3.32, HBA 5, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3cc(C)c(Cl)c(C)c3)CC2)n1
InChIKey: TWVMIWIAGAWUTR-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 526.08, ALogP 3.96, HBA 5, HBD 1, PSA 85.85, QED 0.62
Compound (SMILES): CCN(C)C(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: KSQBKUICOIKPNV-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.08, ALogP 4.04, HBA 5, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): C[N+]1(C)C2CCC1[C@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-SDVBZNEUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-KWOGNLBTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-XSNSTOHYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cc(Br)ccc12
InChIKey: KZWABJGZWIXHQS-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzymatic Assay : This is a fluorometric assay based on the cleavage by protease of a substrate carrying a donor group (EDANS) and an acceptor group (DABCYL) on each side of the cleavage site, interacting together through fluorescence resonance energy transfer (FRET) as described by Matayoshi et al. (Science 247:954-954, 1990).
Measurement: IC50 = 1.286 nM (pChEMBL 8.890000343322754)
Descriptors: MW 342.1, ALogP 1.08, HBA 5, HBD 3, PSA 116.84, QED 0.77
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccccc3)cc12
InChIKey: JSBJNPBPURQABI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.3, ALogP 1.98, HBA 5, HBD 3, PSA 116.84, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccccc3Cl)cc12
InChIKey: MLIKFCLMFRVLLB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.75, ALogP 2.63, HBA 5, HBD 3, PSA 116.84, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cccc(Cl)c3)cc12
InChIKey: XCKXIVYTASNKRE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.75, ALogP 2.63, HBA 5, HBD 3, PSA 116.84, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(Cl)cc3)cc12
InChIKey: UMQZZVAPEBPWGJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.75, ALogP 2.63, HBA 5, HBD 3, PSA 116.84, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cccc(C(F)(F)F)c3)cc12
InChIKey: WTTRLRBNAWJQPR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.3, ALogP 3, HBA 5, HBD 3, PSA 116.84, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: KGACLNFYRWFTRM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.3, ALogP 3, HBA 5, HBD 3, PSA 116.84, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12
InChIKey: FRAQPZUFJJIURS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.3, ALogP 2.88, HBA 6, HBD 3, PSA 126.07, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RTKAOCMTYDQWLO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.3, ALogP 2.88, HBA 6, HBD 3, PSA 126.07, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc12
InChIKey: CMNNKDUCUWKUPB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.19, ALogP 3.29, HBA 5, HBD 3, PSA 116.84, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(F)c(F)c3)cc12
InChIKey: QVTJZCLNDKHRRZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.28, ALogP 2.26, HBA 5, HBD 3, PSA 116.84, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cc(F)c(F)c(F)c3)cc12
InChIKey: VXGRECMXJKQTTL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.27, ALogP 2.4, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): COc1cccc(-c2ccc3c(O)oc(=O)c(C(=O)NCC(=O)O)c3c2)c1
InChIKey: DQVYQGMSLXYGFO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.33, ALogP 1.99, HBA 6, HBD 3, PSA 126.07, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3c(O)oc(=O)c(C(=O)NCC(=O)O)c3c2)cc1
InChIKey: IRNCXEJGEIMWOV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.33, ALogP 1.99, HBA 6, HBD 3, PSA 126.07, QED 0.63
Compound (SMILES): Cc1cccc(-c2ccc3c(O)oc(=O)c(C(=O)NCC(=O)O)c3c2)c1
InChIKey: TYPRUQFXYRAUBB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.33, ALogP 2.29, HBA 5, HBD 3, PSA 116.84, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc3c(O)oc(=O)c(C(=O)NCC(=O)O)c3c2)cc1
InChIKey: LBCWZFMIMLHFJY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.33, ALogP 2.29, HBA 5, HBD 3, PSA 116.84, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3ccccc3)c12
InChIKey: PWFZZPHMGXZBAW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.3, ALogP 1.98, HBA 5, HBD 3, PSA 116.84, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3ccccc3Cl)c12
InChIKey: XZBMMMCYZZBWKP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.75, ALogP 2.63, HBA 5, HBD 3, PSA 116.84, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3cccc(Cl)c3)c12
InChIKey: CTQGPSJGSUHBCD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.75, ALogP 2.63, HBA 5, HBD 3, PSA 116.84, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3ccc(Cl)cc3)c12
InChIKey: JYSREMXNKDHNHN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.75, ALogP 2.63, HBA 5, HBD 3, PSA 116.84, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: CIIIPWFIWHNXSF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.3, ALogP 3, HBA 5, HBD 3, PSA 116.84, QED 0.61