lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)NS(C)(=O)=O
InChIKey: UQOZCNOJCPNQRI-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.55, ALogP 1.57, HBA 8, HBD 3, PSA 126.21, QED 0.5
Compound (SMILES): C[C@@H](CNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12)NS(C)(=O)=O
InChIKey: OIXJXFGBJSVILE-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.53, ALogP 0.97, HBA 9, HBD 3, PSA 139.1, QED 0.49
Compound (SMILES): COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H](C)NS(C)(=O)=O)n2)cc1OC
InChIKey: NQVFKFYSLGOFRJ-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.52, ALogP 1.36, HBA 9, HBD 2, PSA 124.44, QED 0.53
Compound (SMILES): Cn1cnc2cc(-c3cnc4nc[nH]c4c3)nc(NC3CC3)c2c1=O
InChIKey: RBRZERXXBXRFNJ-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 333.36, ALogP 1.84, HBA 7, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): Cc1nc2ncc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2[nH]1
InChIKey: RABVTLANLDVPJX-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 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.38, ALogP 2.15, HBA 7, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(N)c2c1=O
InChIKey: HZQCPJHMANEWNE-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 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 310.36, ALogP 1.81, HBA 6, HBD 2, PSA 94.03, QED 0.75
Compound (SMILES): COCCOc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIKey: UDNUGQOHEXKJTA-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 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.41, ALogP 1.64, HBA 8, HBD 1, PSA 99.36, QED 0.66
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)CC3)c2c1=O
InChIKey: OOXKAQWWUUNTKM-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 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.49, ALogP 1.83, HBA 8, HBD 2, PSA 104.37, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cn1
InChIKey: AIJBTESRWVUCDU-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 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.44, ALogP 0.87, HBA 8, HBD 2, PSA 118.87, QED 0.67
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12
InChIKey: PHLDRMUQRBKPMJ-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 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.49, ALogP 2.38, HBA 8, HBD 3, PSA 118.37, QED 0.55
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIKey: FOWFIMWZNGRULR-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.48, ALogP 1.77, HBA 9, HBD 3, PSA 131.26, QED 0.54
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nc(-c2ccc(OC)c(OC)c2)cc2ncn(C)c(=O)c12
InChIKey: QMDJRONWBSQQMP-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.46, ALogP 2.17, HBA 9, HBD 2, PSA 116.6, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIKey: XTCDAJDRGMCMSJ-CYBMUJFWSA-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 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.45, ALogP 1.8, HBA 8, HBD 3, PSA 113.16, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIKey: INAULHLGFKGKIY-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 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.48, ALogP 2.05, HBA 8, HBD 3, PSA 113.16, QED 0.58
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCS(=O)(=O)C3)c2c1=O
InChIKey: IYEAQHPXJGNDGA-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 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.5, ALogP 1.22, HBA 9, HBD 2, PSA 127.07, QED 0.63
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cccc(C#N)c3)c2c1=O
InChIKey: PVZFNOYAVVHAMT-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 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.45, ALogP 3.23, HBA 8, HBD 2, PSA 116.72, QED 0.53
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCN(CCO)CC3)c2c1=O
InChIKey: YVPCHJKSDGCOPQ-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 = 20910 nM (pChEMBL 4.679999828338623)
Descriptors: MW 438.53, ALogP 1.49, HBA 9, HBD 3, PSA 116.4, QED 0.53
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCN(CCO)CC3)c2c1=O
InChIKey: WZGOPFMWGLKVHD-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 = 3327 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.51, ALogP 0.73, HBA 9, HBD 2, PSA 107.61, QED 0.62
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOCC3)c2c1=O
InChIKey: IYNBOTVHILAFOL-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 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 395.46, ALogP 2.21, HBA 8, HBD 2, PSA 102.16, QED 0.7
Compound (SMILES): CC(Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIKey: LXEPUGYBONNSJH-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 = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.97, ALogP 4.31, HBA 7, HBD 2, PSA 92.93, QED 0.44
Compound (SMILES): CC(C)N(C)c1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIKey: FMOONIZHTSWDMR-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 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.45, ALogP 2.46, HBA 7, HBD 1, PSA 84.14, QED 0.76
Compound (SMILES): C[C@H](Nc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12)c1ccccc1
InChIKey: MCLONHLCKZZKOY-HNNXBMFYSA-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 = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.5, ALogP 3.79, HBA 7, HBD 2, PSA 92.93, QED 0.52
Compound (SMILES): Cn1cnc2cc(N3CCN(c4ccccn4)CC3)nc(NCCCN)c2c1=O
InChIKey: LQLMYOVSUXROJY-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 = 3918 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.48, ALogP 0.81, HBA 9, HBD 2, PSA 105.2, QED 0.59
Compound (SMILES): Cn1cnc2cc(-c3ccc(N4CCOCC4)nc3)nc(NCCCN)c2c1=O
InChIKey: RDMRXSLSCHHIAK-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.47, ALogP 0.99, HBA 9, HBD 2, PSA 111.19, QED 0.59
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCCO)c2c1=O
InChIKey: BJRJRGAKJUVZNX-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.43, ALogP 1.41, HBA 8, HBD 3, PSA 113.16, QED 0.56
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC[C@@H]3CCCN3)c2c1=O
InChIKey: CLXNESHSHFFCGU-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 = 2769 nM (pChEMBL 5.559999942779541)
Descriptors: MW 394.48, ALogP 1.78, HBA 8, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCc3ccccc3)c2c1=O
InChIKey: WAEIUSFEAAVGQR-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 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 415.5, ALogP 3.27, HBA 7, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@@H]3CCNC3)c2c1=O
InChIKey: VPZULADQGPMKHJ-CYBMUJFWSA-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 = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.45, ALogP 1.39, HBA 8, HBD 3, PSA 104.96, QED 0.63
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3nc4ccccc4[nH]3)c2c1=O
InChIKey: XYIFGUFZTBPCON-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 = 3347 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.5, ALogP 3.11, HBA 8, HBD 3, PSA 121.61, QED 0.38
Compound (SMILES): CCOC(=O)c1ccnc(Nc2nc(-c3ccc(C(C)(C)O)nc3)cc3ncn(C)c(=O)c23)c1
InChIKey: AHWRHFDJKGRTAS-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 = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 460.49, ALogP 2.93, HBA 10, HBD 2, PSA 132.12, QED 0.42
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCC[C@H]3O)c2c1=O
InChIKey: PQBNXGFZSBZBKP-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.46, ALogP 1.94, HBA 8, HBD 3, PSA 113.16, QED 0.62
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCC[C@@H]3O)c2c1=O
InChIKey: PQBNXGFZSBZBKP-BBRMVZONSA-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.46, ALogP 1.94, HBA 8, HBD 3, PSA 113.16, QED 0.62
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC(C)(C)CO)c2c1=O
InChIKey: HPWHLLAOUCSQLE-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 383.45, ALogP 1.8, HBA 8, HBD 3, PSA 113.16, QED 0.62
Compound (SMILES): Cc1c(-c2cncc(S(C)(=O)=O)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: XXXSRNVTPUUHLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 565.65, ALogP 4.95, HBA 8, HBD 0, PSA 88.52, QED 0.34
Compound (SMILES): Cc1c(N2CCCC2=O)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: QXDUFSHRKIIWIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 493.56, ALogP 4.61, HBA 6, HBD 0, PSA 61.8, QED 0.53
Compound (SMILES): Cc1ccnc(-c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIKey: WDRXLWNUASAKFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.62, ALogP 5.62, HBA 7, HBD 0, PSA 63.61, QED 0.33
Compound (SMILES): Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: VMUYAXZJSIXCPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 549.62, ALogP 4.77, HBA 7, HBD 0, PSA 71.03, QED 0.47
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: HOYRDMOZYCKGPU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 9.44 nM (pChEMBL 8.029999732971191)
Descriptors: MW 529.59, ALogP 5.31, HBA 7, HBD 0, PSA 63.61, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: PRPHEOQITNWJTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21
InChIKey: MVYDXBPIGKRPHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.56, ALogP 5.73, HBA 6, HBD 1, PSA 79.82, QED 0.35