lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1
InChIKey: OSGVXPOQCIUBEP-LBPRGKRZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.5, ALogP 2.18, HBA 7, HBD 2, PSA 105.98, QED 0.64
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1
InChIKey: XFPXFLDXRMAJPB-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 431.52, ALogP 1.4, HBA 8, HBD 3, PSA 126.21, QED 0.46
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1
InChIKey: VVXKRKUGTQYRHH-XJKSGUPXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 443.53, ALogP 1.81, HBA 8, HBD 2, PSA 115.21, QED 0.6
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1
InChIKey: PWFDTUCCOCDAPH-GJZGRUSLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.56, ALogP 1.42, HBA 8, HBD 2, PSA 117.42, QED 0.57
Compound (SMILES): Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)ccc1C1CCNCC1
InChIKey: NPOGFGBRPGUDIQ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.56, ALogP 2.59, HBA 7, HBD 2, PSA 83.28, QED 0.66
Compound (SMILES): Cc1cc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)ccc1C1CCNCC1
InChIKey: WCQGWGBIWFAGRS-GOSISDBHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 419.53, ALogP 2.97, HBA 7, HBD 2, PSA 81.07, QED 0.68
Compound (SMILES): Cc1cc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)ccc1C1CCNCC1
InChIKey: DRRLWPSEPJMBQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 407.52, ALogP 2.57, HBA 7, HBD 3, PSA 92.07, QED 0.54
Compound (SMILES): Cc1cc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)ccc1C1CCN(C)CC1
InChIKey: PGBJUWFCGMOCLG-LJQANCHMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.56, ALogP 3.31, HBA 7, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)ccc1C1CCN(C)CC1
InChIKey: GZSJVVXJIHXYJO-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.58, ALogP 2.93, HBA 7, HBD 1, PSA 74.49, QED 0.66
Compound (SMILES): CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2F)CC1
InChIKey: LQDYHRHECGNENJ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.52, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2F)CC1
InChIKey: RMLZUERFLGBHTH-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 451.55, ALogP 2.76, HBA 7, HBD 1, PSA 74.49, QED 0.66
Compound (SMILES): CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1
InChIKey: IAHOCGNSUWTMLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.51, ALogP 2.74, HBA 7, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2C)CC1
InChIKey: RIMKYQSVJIIAAI-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.58, ALogP 3.7, HBA 7, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2C)CC1
InChIKey: NPGWNRXTLUJRBU-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 461.61, ALogP 3.32, HBA 7, HBD 1, PSA 74.49, QED 0.63
Compound (SMILES): CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2C)CC1
InChIKey: JRCGMSRJMZHIRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.57, ALogP 3.3, HBA 7, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CCOC(CO)C3)c2c1=O
InChIKey: QGQYBBIWRYQYBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.5, ALogP 1.03, HBA 9, HBD 1, PSA 92.95, QED 0.65
Compound (SMILES): CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCOC(CO)C4)n3)cc2C)CC1
InChIKey: UMRKDCPSQRBZOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.61, ALogP 2.7, HBA 8, HBD 1, PSA 83.72, QED 0.6
Compound (SMILES): CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21
InChIKey: HATJITVWWVJCLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 429.5, ALogP 1.01, HBA 9, HBD 2, PSA 117.42, QED 0.58
Compound (SMILES): CCOC(=O)CCC(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1
InChIKey: ZESAJGCNJHATJP-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.5, ALogP 2.72, HBA 9, HBD 1, PSA 112.41, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1
InChIKey: AMWBYRAFOAYJRN-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.52, ALogP 2.34, HBA 9, HBD 1, PSA 114.62, QED 0.4
Compound (SMILES): CC(C)Nc1nc(-c2ccc(C3CCC(=O)N3)cc2)cc2ncn(C)c(=O)c12
InChIKey: XBARPRNEDNKXCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.45, ALogP 2.77, HBA 6, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIKey: LTJYRBFBMQEDCU-AAFJCEBUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.46, ALogP 2.15, HBA 7, HBD 2, PSA 98.14, QED 0.69
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O
InChIKey: BHPHWZWFHZADSM-MBIQTGHCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 419.49, ALogP 1.77, HBA 7, HBD 2, PSA 100.35, QED 0.67
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(O)C(F)(F)F)cc3)nc(N3CC[C@H](CO)C3)c2c1=O
InChIKey: FORKZABGBUTOFG-RSXQAXDFSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.42, ALogP 2.41, HBA 7, HBD 2, PSA 91.48, QED 0.66
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(O)C(F)(F)F)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIKey: TVXZOFVFLQWKOS-FWJOYPJLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.39, ALogP 2.79, HBA 7, HBD 2, PSA 89.27, QED 0.67
Compound (SMILES): CC(C)Nc1nc(-c2ccc3c(c2)C(=O)C(=O)N3C)cc2ncn(C)c(=O)c12
InChIKey: LGFKUAYDLVMCBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.4, ALogP 1.97, HBA 7, HBD 1, PSA 97.19, QED 0.7
Compound (SMILES): CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21
InChIKey: IAJYFQQLZAZSNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.4, ALogP 0.95, HBA 8, HBD 2, PSA 117.42, QED 0.49
Compound (SMILES): CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)ccc21
InChIKey: BIRYOTJHRITFAK-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.41, ALogP 1.36, HBA 8, HBD 1, PSA 106.42, QED 0.66
Compound (SMILES): CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)ccc21
InChIKey: VIRAKUKFOFTDEB-LBPRGKRZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.44, ALogP 0.97, HBA 8, HBD 1, PSA 108.63, QED 0.63
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)cc3)nc(NC3CC3)c2c1=O
InChIKey: PCGONCRKPRBDDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.42, ALogP 2.52, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)cc3)nc(NCCCO)c2c1=O
InChIKey: HFAFWATVKSEMME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.44, ALogP 1.74, HBA 7, HBD 3, PSA 106.06, QED 0.57
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIKey: CAXFBNAOZKZHQF-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.45, ALogP 2.14, HBA 7, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O
InChIKey: BUZYZUYVPJYGIR-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 391.48, ALogP 1.76, HBA 7, HBD 2, PSA 97.27, QED 0.7
Compound (SMILES): CCNc1nc(-c2ccc(N3CCOCC3)nc2)cc2ncn(C)c(=O)c12
InChIKey: NTOXBQPGIFSUHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.43, ALogP 1.66, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CCNc1nc(-c2ccc(C3(N)CC3)nc2)cc2ncn(C)c(=O)c12
InChIKey: UQRGMJDBIKMFHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 336.4, ALogP 1.77, HBA 7, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)nc3)nc(NC3CC3)c2c1=O
InChIKey: BMETZDBOFHTNSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.41, ALogP 1.91, HBA 7, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): CC(C)Nc1nc(-c2ccc(C3(N)CC3)nc2)cc2ncn(C)c(=O)c12
InChIKey: QYDRMZFWINMBMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.43, ALogP 2.16, HBA 7, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)nc3)nc(N[C@@H]3CCCO3)c2c1=O
InChIKey: VQRMJDGCBFXQDF-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.44, ALogP 1.89, HBA 8, HBD 2, PSA 107.95, QED 0.71
Compound (SMILES): Cn1cnc2cc(-c3ccc(C4(N)CC4)nc3)nc(N3CC[C@H](CO)C3)c2c1=O
InChIKey: WWPWVXMIURNIML-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.46, ALogP 1.16, HBA 8, HBD 2, PSA 110.16, QED 0.69
Compound (SMILES): NC(=O)Nc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)ccn1
InChIKey: JRAWRXCCCZYPLR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.29, ALogP 3.58, HBA 4, HBD 2, PSA 85.83, QED 0.7