lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cnc4cc[nH]c4c3)nc12
InChIKey: LBPTYQCUZDBNJO-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.48, ALogP 1.96, HBA 8, HBD 2, PSA 108.08, QED 0.52
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3ccc4cc[nH]c4c3)[nH]c2n1
InChIKey: UOJYDROKRRUPFT-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
InChIKey: BYPBFDASESWSQG-HUUCEWRRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCC(O)CC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: UEYSRNFLKQULSV-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.52, ALogP 2.69, HBA 7, HBD 3, PSA 106.19, QED 0.46
Compound (SMILES): COc1cc(CO)cc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3[nH]2)c1
InChIKey: RQQODQBXZJNYJU-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.53, ALogP 1.97, HBA 9, HBD 2, PSA 108.86, QED 0.6
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
InChIKey: BYPBFDASESWSQG-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cc(CO)ccc3F)[nH]c2n1
InChIKey: MXVIMDXYEAFHOH-ZIAGYGMSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 442.5, ALogP 2.1, HBA 8, HBD 2, PSA 99.63, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: BEVPZSCSVBGHBS-CQSZACIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc4cc[nH]c4c3)nc12
InChIKey: GKWDEEDUAOXXQS-CQSZACIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
InChIKey: BYPBFDASESWSQG-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: BEVPZSCSVBGHBS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc4cc[nH]c4c3)nc12
InChIKey: GKWDEEDUAOXXQS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): COC1CCN(c2nc(N3CCOCC3)c3nc(-c4cccc5[nH]ccc45)[nH]c3n2)CC1
InChIKey: KRXHAQBOIOEJDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): c1cc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c2cc[nH]c2c1
InChIKey: IEEZPCDISDDNHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.46, ALogP 2.17, HBA 7, HBD 2, PSA 95.19, QED 0.54
Compound (SMILES): c1cc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c2cn[nH]c2c1
InChIKey: SJCXYQGBFKEGFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.45, ALogP 1.57, HBA 8, HBD 2, PSA 108.08, QED 0.53
Compound (SMILES): c1cc2ccc(-c3nc4c(N5CCOCC5)nc(N5CCOCC5)nc4[nH]3)cc2[nH]1
InChIKey: OYYVNOMYSQOASK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.46, ALogP 2.17, HBA 7, HBD 2, PSA 95.19, QED 0.54
Compound (SMILES): Nc1cccc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c1
InChIKey: FMZONAXKIRVOKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.44, ALogP 1.28, HBA 8, HBD 2, PSA 105.42, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c1
InChIKey: IDDGBSMMVIQCFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 423.48, ALogP 1.65, HBA 8, HBD 2, PSA 108.5, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3nc(-c4cccc(N)c4)[nH]c3n2)C[C@H](C)O1
InChIKey: UOSMHXGISNKBLD-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.49, ALogP 2.05, HBA 8, HBD 2, PSA 105.42, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c1
InChIKey: OBWFZOFNDPVEAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Tracer Assay: IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) and LanthaScreen Eu-Anti-GST Antibody (PV5594) (total volume of 14 uL) were added to each well of a ProxiPlate-384 Plus (Perkin-Elmer) 384-well plate. Compounds were serially diluted in DMSO (12-point, 4x dilution factor) and 1 uL of diluted compound was then added to each well and mixed by pipetting using a Biomek FX (Beckman Coulter). 5 uL of mTOR Kinase Tracer 314 (PV6087) was added to each well, mixed and plates were incubated at room temperature for 1 hour. Final concentrations of components are: 6 nM FRAP1/3 nM LanthaScreen Eu-Anti-GST Antibody/50 nM mTOR Kinase Tracer 314/unlabeled compounds, 4.8*10^-6-20 uM. Final assay buffer composition is: 50 mM HEPES (pH 7.5), 50 mM NaCl, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates were measured in plate reader (Perkin Elmer, EnVision) using 340 nm excitation.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.53, ALogP 1.06, HBA 9, HBD 2, PSA 125.57, QED 0.58
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccc(F)cc3)cc2c1NC1CCOCC1
InChIKey: WWKHQJLJEIGJSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 354.39, ALogP 2.83, HBA 5, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): NC(=O)c1cnn2cc(-c3cncc(F)c3)cc2c1NC1CCOCC1
InChIKey: UVNSYSNXKVIMAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 2, PSA 94.54, QED 0.75
Compound (SMILES): Cn1nccc1-c1cc2c(NC3CCOCC3)c(C(N)=O)cnn2c1
InChIKey: XFERTSZCVJQIAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.39, ALogP 1.42, HBA 7, HBD 2, PSA 99.47, QED 0.75
Compound (SMILES): NC(=O)c1cnn2cc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: VODAKRLYZHOBNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.38, ALogP 2.09, HBA 6, HBD 2, PSA 94.54, QED 0.76
Compound (SMILES): NC(=O)c1cnn2cc(-c3cncnc3)cc2c1NC1CCOCC1
InChIKey: NIZWHNJJPLANQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 813.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.37, ALogP 1.48, HBA 7, HBD 2, PSA 107.43, QED 0.75
Compound (SMILES): N#Cc1ccccc1-c1cc2c(NC3CCOCC3)c(C(N)=O)cnn2c1
InChIKey: FCFPVBXLJGXKGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.41, ALogP 2.56, HBA 6, HBD 2, PSA 105.44, QED 0.74
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3F)cc2c1NC1CCOCC1
InChIKey: GOYOSENLNOKZEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.39, ALogP 2.83, HBA 5, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): NC(=O)c1cnn2cc(-c3cnc4ccccc4c3)cc2c1NC1CCOCC1
InChIKey: HASZFQZHOVRQQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.44, ALogP 3.24, HBA 6, HBD 2, PSA 94.54, QED 0.56
Compound (SMILES): CC1(F)COCC1Nc1c(C(N)=O)cnn2cc(N3CCCC3=O)cc12
InChIKey: SCAWUBARWWNXCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 361.38, ALogP 1.1, HBA 6, HBD 2, PSA 101.96, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1
InChIKey: PTXSOYBQBILJRJ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.5, ALogP 1.94, HBA 6, HBD 2, PSA 109.8, QED 0.66
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1CCCNC1
InChIKey: RFTYYGFGZYEHHU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.41, ALogP 2.26, HBA 5, HBD 3, PSA 84.45, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1
InChIKey: JJGOYTQCWBREEM-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 903.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.47, ALogP 3.13, HBA 6, HBD 2, PSA 101.96, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CN(C(=O)CC#N)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1
InChIKey: XSPQKSHLJRAQGA-SUMWQHHRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2,25 mM beta-glycerol phosphate 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK3 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assay was: ATP, 8 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.47, ALogP 1.68, HBA 8, HBD 2, PSA 138.64, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CCN(C(=O)C(N)=O)CC4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: MMXQHZJOJSJCDS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 465.51, ALogP 1.03, HBA 8, HBD 3, PSA 157.94, QED 0.47
Compound (SMILES): C[C@@H]1[C@H]2CN(S(C)(=O)=O)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnc(N)nc3)cc12
InChIKey: QRUDKJIUQCIOHD-MCPWVCTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.56, ALogP 0.8, HBA 9, HBD 3, PSA 161.6, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cc3c(N[C@@H]4C[C@@H]5CN(S(C)(=O)=O)C[C@@H]5[C@H]4C)c(C(N)=O)cnn3c2)C1=O
InChIKey: ORTGRWHHDWNTIU-AXYPVASZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 503.59, ALogP 0.55, HBA 8, HBD 2, PSA 150.42, QED 0.6
Compound (SMILES): C[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C(N)=O)cc3)cc12
InChIKey: HGMJKEXXCJFENY-XWYOBAOASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ul of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide, 1.5 uM.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.54, ALogP 1.09, HBA 7, HBD 4, PSA 156.05, QED 0.42