lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(OC[C@H](O)CN(C)C)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: BLIHTECITGWBCE-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 454.49, ALogP -0.14, HBA 11, HBD 3, PSA 150.79, QED 0.52
Compound (SMILES): COc1c(OC[C@H](O)CN(C(C)C)C(C)C)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21
InChIKey: LEQWJSUYENZBBC-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 500.63, ALogP 2.5, HBA 10, HBD 2, PSA 111.88, QED 0.54
Compound (SMILES): COc1c(OC[C@H](O)CN2CCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: NVHWPVHMNJBTPS-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 450.5, ALogP 1.03, HBA 9, HBD 2, PSA 111.88, QED 0.65
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: JNFBYHVYVIQETE-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 464.53, ALogP 1.42, HBA 9, HBD 2, PSA 111.88, QED 0.64
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21
InChIKey: FNSTVZORTDRCQS-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 478.55, ALogP 1.73, HBA 9, HBD 2, PSA 111.88, QED 0.62
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cncnc1)N1CCN=C21
InChIKey: RVQZMUCQNNIFCY-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.51, ALogP 0.81, HBA 10, HBD 2, PSA 124.77, QED 0.62
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21
InChIKey: ALDFETBZGBGHGB-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 470.56, ALogP 1.48, HBA 10, HBD 2, PSA 111.88, QED 0.63
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1scnc1C)N1CCN=C21
InChIKey: OTJZHEYHMKHLSU-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 484.58, ALogP 1.79, HBA 10, HBD 2, PSA 111.88, QED 0.62
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cnco1)N1CCN=C21
InChIKey: MXQQROPHQTWRJT-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.49, ALogP 1.01, HBA 10, HBD 2, PSA 125.02, QED 0.64
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: JLHFAWBBVDWACE-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.55, ALogP 1.81, HBA 9, HBD 2, PSA 111.88, QED 0.62
Compound (SMILES): COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21
InChIKey: JGNRMIWLBBNSMU-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.55, ALogP 0.96, HBA 10, HBD 2, PSA 121.11, QED 0.58
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21
InChIKey: KPERWXZBUFMJDT-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 492.58, ALogP 2.12, HBA 9, HBD 2, PSA 111.88, QED 0.61
Compound (SMILES): COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1ccc(N)nc1C)N1CCN=C21
InChIKey: LPJFOXYDWDFGRJ-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 509.57, ALogP 0.55, HBA 11, HBD 3, PSA 147.13, QED 0.49
Compound (SMILES): COc1c(OCC(O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: NJWJXNZNBVLSDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 496.53, ALogP -0.37, HBA 12, HBD 3, PSA 160.02, QED 0.46
Compound (SMILES): COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc3[nH]cnc3c1)N1CCN=C21
InChIKey: KRVJWWALNGTYID-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.55, ALogP 0.53, HBA 11, HBD 3, PSA 149.79, QED 0.41
Compound (SMILES): COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21
InChIKey: HHKYRCJXMBFIMX-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 486.55, ALogP 0.72, HBA 11, HBD 2, PSA 121.11, QED 0.59
Compound (SMILES): COc1c(OC[C@H](O)CN2CCCCC2)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21
InChIKey: ZLOXPHGBJFRQSF-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 484.58, ALogP 1.87, HBA 10, HBD 2, PSA 111.88, QED 0.62
Compound (SMILES): COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1sc(N)nc1C)N1CCN=C21
InChIKey: DZSUUPYNNLSSRH-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 515.6, ALogP 0.61, HBA 12, HBD 3, PSA 147.13, QED 0.48
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3nc[nH]c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: AFLQIZVQTUSNSA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.44, ALogP 2.78, HBA 6, HBD 2, PSA 105.56, QED 0.39
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(CCO)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: YPWARWJJGKPZFH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.49, ALogP 2.24, HBA 8, HBD 2, PSA 114.93, QED 0.34
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(C4CCC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: NFZLVQBLSROCKG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.53, ALogP 3.97, HBA 7, HBD 1, PSA 94.7, QED 0.35
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(CCCO)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: OTRCGCSAXCYFDY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.52, ALogP 2.63, HBA 8, HBD 2, PSA 114.93, QED 0.31
Compound (SMILES): CN(C)CCn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: XBKBRXMUVBFEOY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.56, ALogP 2.81, HBA 8, HBD 1, PSA 97.94, QED 0.32
Compound (SMILES): CN1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1
InChIKey: OTWBRMVLABOOEZ-OAQYLSRUSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.57, ALogP 3.13, HBA 8, HBD 1, PSA 97.94, QED 0.34
Compound (SMILES): CN1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1
InChIKey: OTWBRMVLABOOEZ-NRFANRHFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 553.57, ALogP 3.13, HBA 8, HBD 1, PSA 97.94, QED 0.34
Compound (SMILES): CN(C)CCCn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: XGHXSKOIVXNWOI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.59, ALogP 3.2, HBA 8, HBD 1, PSA 97.94, QED 0.3
Compound (SMILES): CN1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1
InChIKey: PLVMXTYGODAJGY-JOCHJYFZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.6, ALogP 3.52, HBA 8, HBD 1, PSA 97.94, QED 0.33
Compound (SMILES): CN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIKey: UDSDNTCQDZMMJL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.6, ALogP 3.52, HBA 8, HBD 1, PSA 97.94, QED 0.33
Compound (SMILES): CC(C)N1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIKey: AJSGNUZPFOGDJB-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 595.65, ALogP 4.29, HBA 8, HBD 1, PSA 97.94, QED 0.29
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CCCNC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: PBQPDDGAQCGMDU-NRFANRHFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 553.57, ALogP 3.17, HBA 8, HBD 2, PSA 106.73, QED 0.32
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(C4CCNC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: ZUPGNEJFXYMPCS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.55, ALogP 2.78, HBA 8, HBD 2, PSA 106.73, QED 0.33
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(C4CCNCC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: LBDSDKRESWJXHM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.57, ALogP 3.17, HBA 8, HBD 2, PSA 106.73, QED 0.32
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CCNC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: ZUPGNEJFXYMPCS-FQEVSTJZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.55, ALogP 2.78, HBA 8, HBD 2, PSA 106.73, QED 0.33
Compound (SMILES): Cc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n([C@H](C)c2ccc(F)c(F)c2)n1
InChIKey: OMDWVRKVNSDAJJ-LJQANCHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.6, ALogP 5.01, HBA 7, HBD 1, PSA 94.7, QED 0.31
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccccc5)c4=O)cc3c2n1C(C)C
InChIKey: AFVMRTZCMVBHEL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.58, ALogP 4.47, HBA 6, HBD 1, PSA 81.81, QED 0.37
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C
InChIKey: LIPQQIIFVLNDNR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.56, ALogP 4.74, HBA 6, HBD 1, PSA 81.81, QED 0.34