lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(NCc3ccc(=O)[nH]c3)n2)cc1OC
InChIKey: RFQZWXMRBSCRKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.43, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): CCC(Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: QBUCDVXYGKJTON-NYRJJRHWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.47, ALogP 3.61, HBA 6, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): CC[C@H](Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: QBUCDVXYGKJTON-BEFAXECRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.47, ALogP 3.61, HBA 6, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): CC[C@@H](Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: QBUCDVXYGKJTON-DNVCBOLYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.47, ALogP 3.61, HBA 6, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3(C)C)n2)cc1OC
InChIKey: RYTDHVYYTOBADZ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 407.47, ALogP 3.47, HBA 6, HBD 1, PSA 82.57, QED 0.67
Compound (SMILES): CC[C@H]1NC(=O)C[C@@H]1CNc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12
InChIKey: AVHPWAAWXLOIAI-NVXWUHKLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 804.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.49, ALogP 3.64, HBA 6, HBD 2, PSA 85.37, QED 0.62
Compound (SMILES): C=CC(Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: VBYZZEJBSSEDTD-NYRJJRHWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 405.45, ALogP 3.38, HBA 6, HBD 1, PSA 82.57, QED 0.61
Compound (SMILES): CCCC(Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: HSCHICQAZGKSML-QRIPLOBPSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 421.5, ALogP 4, HBA 6, HBD 1, PSA 82.57, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(OC(C(C)C)[C@H]3CNC(=O)C3)n2)cc1OC
InChIKey: IYYYIYFSDAMZSZ-ADRQNKRLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 421.5, ALogP 3.85, HBA 6, HBD 1, PSA 82.57, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(OC(CC(C)C)[C@H]3CNC(=O)C3)n2)cc1OC
InChIKey: JCFCAGMVCDBUGQ-PLEWWHCXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.52, ALogP 4.24, HBA 6, HBD 1, PSA 82.57, QED 0.57
Compound (SMILES): CCCCC(Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: CWXWTBINMBMUIE-OQHSHRKDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.52, ALogP 4.39, HBA 6, HBD 1, PSA 82.57, QED 0.54
Compound (SMILES): COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OCC1CCOCC1
InChIKey: PCWQSWRGRFNKTD-GOSISDBHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.53, ALogP 3.63, HBA 7, HBD 1, PSA 91.8, QED 0.55
Compound (SMILES): COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc(C)c1OC
InChIKey: CRYXZEUFPWCKJO-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 393.44, ALogP 3.14, HBA 6, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(C)c1OC
InChIKey: SQTKRHOZPBVODP-GDBMZVCRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.47, ALogP 3.53, HBA 6, HBD 1, PSA 82.57, QED 0.67
Compound (SMILES): COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC(C)C
InChIKey: YDVSIQPHXZYCFM-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.47, ALogP 3.61, HBA 6, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1OC(C)C
InChIKey: FONCQJLQDYUAIH-NVXWUHKLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 421.5, ALogP 4, HBA 6, HBD 1, PSA 82.57, QED 0.62
Compound (SMILES): CC[C@@H](Oc1nc(-c2ccc(OC(C)C)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: TYNDTGIXYQEEPD-DYESRHJHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 435.52, ALogP 4.39, HBA 6, HBD 1, PSA 82.57, QED 0.57
Compound (SMILES): C[C@@H](Oc1nc(-c2ccccc2F)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: UGOLJIBWHLNVKD-CHWSQXEVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 351.38, ALogP 3.34, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): C[C@@H](Oc1nc(-c2ccccn2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: MAELDFAAOUSHBJ-CHWSQXEVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 334.38, ALogP 2.6, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc1
InChIKey: KIQREFONXGENAR-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 349.39, ALogP 2.82, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc1
InChIKey: VSCSRZCQSDVUCZ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 377.44, ALogP 3.6, HBA 5, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): O=C1C[C@@H](COc2nc(-c3ccc4c(c3)CCNC4)cc3ncccc23)CN1
InChIKey: QKKYWRQNSSZJCM-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.44, ALogP 2.46, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): C[C@@H](Oc1nc(-c2ccc(C#N)cc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: JZEOLFWRLCXEPI-CZUORRHYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.4, ALogP 3.07, HBA 5, HBD 1, PSA 87.9, QED 0.77
Compound (SMILES): C[C@H]1C(=O)NC[C@@H]1COc1nc(-c2ccc(C#N)cc2)cc2ncccc12
InChIKey: YVNVDAHOEKXHNA-CZUORRHYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 358.4, ALogP 2.93, HBA 5, HBD 1, PSA 87.9, QED 0.77
Compound (SMILES): C[C@@H](Oc1nc(C2CC2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: PGNMRUSSCVWOOL-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 297.36, ALogP 2.41, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C1C[C@@H](COc2nc(-c3ccccc3)cc3ncccc23)CN1
InChIKey: CLGXSINKRAYEPJ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 319.36, ALogP 2.81, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): C[C@H](Oc1nc(-c2ccccc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: MYIFTDKCEYNXDY-DZGCQCFKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.2, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): C[C@@H](Oc1nc(-c2ccccc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: MYIFTDKCEYNXDY-UKRRQHHQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50 - 100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 0.5 mM DTT) and 10% glycerol at -80 C until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100 % DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 333.39, ALogP 3.2, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)oc2Cc2ccc(OP(=O)(O)O)cc2)cc1
InChIKey: MMJQKKUOMPCJBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: EMSA Based Assay: A screening process evaluated in vitro disruption of STAT3(dimer)-DNA formation through a previously published EMSA based assays, giving a valuable insight into the inhibitor's mode of action against the STAT3 homo-dimer.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.41, ALogP 4.66, HBA 6, HBD 3, PSA 131.12, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)sc2Cc2ccc(OP(=O)(O)O)cc2)cc1
InChIKey: TZPGYQNVASAYFT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: EMSA Based Assay: A screening process evaluated in vitro disruption of STAT3(dimer)-DNA formation through a previously published EMSA based assays, giving a valuable insight into the inhibitor's mode of action against the STAT3 homo-dimer.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.48, ALogP 5.13, HBA 6, HBD 3, PSA 117.98, QED 0.29
Compound (SMILES): NC(=O)c1c(-c2ccc([NH2+][O-])cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIKey: JHIDXHNBKLDKNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 0.45, HBA 7, HBD 4, PSA 149.25, QED 0.28
Compound (SMILES): NC(=O)c1c(-c2ccc(N)cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIKey: IVEWVUMNGBFGMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404.5, ALogP 1.33, HBA 7, HBD 4, PSA 135.6, QED 0.41
Compound (SMILES): NC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIKey: DVMIIUOULRDNLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.62, ALogP 3.4, HBA 7, HBD 5, PSA 150.71, QED 0.27
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)cc2)c1
InChIKey: FAIYNQQPUQQMIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.64, ALogP 3.84, HBA 7, HBD 5, PSA 150.71, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)cc2)c1
InChIKey: CNIWCJQSFDYIDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.65, ALogP 3.71, HBA 7, HBD 5, PSA 150.71, QED 0.26
Compound (SMILES): NC(=O)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIKey: FWBUUGDBUKHCQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 609.61, ALogP 4.55, HBA 7, HBD 5, PSA 150.71, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCN4CCOCC4)c3C(N)=O)cc2)cc1
InChIKey: HHPVWJJNJSJOLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.65, ALogP 3.71, HBA 7, HBD 5, PSA 150.71, QED 0.26
Compound (SMILES): COCCCNC(=O)Nc1snc(-c2ccc(N)cc2)c1C(N)=O
InChIKey: LDCQPCHMNOJESG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.42, ALogP 1.65, HBA 6, HBD 4, PSA 132.36, QED 0.45
Compound (SMILES): COCCCNC(=O)Nc1snc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c1C(N)=O
InChIKey: BOEFMUGEOYSLBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 2.7 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30 C., the reactions were washed 2 mls per well PBS-T.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.56, ALogP 4.16, HBA 6, HBD 5, PSA 147.47, QED 0.28