lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(C4CCNCC4)c3c2c1)c1cccn([C@H](CO)c2ccccc2)c1=O
InChIKey: IRMDNBINMGCPIV-GDLZYMKVSA-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 = 2007 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.63, ALogP 3.03, HBA 8, HBD 3, PSA 114.07, QED 0.28
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3nc[nH]c3c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: QLAZQJWGLDHMLD-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 469.45, ALogP 3.38, HBA 5, HBD 2, PSA 92.67, QED 0.39
Compound (SMILES): CN(C)CCn1cnc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccccc5)c4=O)cc3c21
InChIKey: HVAICMAXNFXXPN-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 504.59, ALogP 3.14, HBA 7, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(CCO)c3c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: ZFXDUEGXBFWAQO-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.5, ALogP 2.85, HBA 7, HBD 2, PSA 102.04, QED 0.34
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(CCO)c3c2c1)c1cccn(Cc2ccccc2)c1=O
InChIKey: MUYUYVKICVQLDQ-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.52, ALogP 2.57, HBA 7, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1CCN(C)C
InChIKey: TUIMOWKGTKJUOS-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 555.59, ALogP 3.12, HBA 8, HBD 1, PSA 97.94, QED 0.31
Compound (SMILES): CN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIKey: CVTFKSVBDUAKBG-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 602.05, ALogP 4.17, HBA 8, HBD 1, PSA 97.94, QED 0.3
Compound (SMILES): CN1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1
InChIKey: SXFAXAQDMALZIC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.59, ALogP 3.73, HBA 7, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): CN1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1
InChIKey: FLICJCSACMCNOE-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 588.02, ALogP 3.78, HBA 8, HBD 1, PSA 97.94, QED 0.31
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cc(Cl)nn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CCCN(C)C1
InChIKey: OMRKTRXTMSYVBV-QFIPXVFZSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.07, ALogP 4.48, HBA 8, HBD 1, PSA 97.94, QED 0.29
Compound (SMILES): CN1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1
InChIKey: PTGFQFFXADAMBX-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 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 602.05, ALogP 4.17, HBA 8, HBD 1, PSA 97.94, QED 0.3
Compound (SMILES): Cc1c(C(=O)NCC#Cc2ccc3ncc4ncn(C5CCN(C(C)C)CC5)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIKey: NAHBJRQICPLKBR-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 611.7, ALogP 4.55, HBA 8, HBD 1, PSA 89.98, QED 0.28
Compound (SMILES): CCN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5c(C)n(C)n(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIKey: HGHQPYAPTAIIFR-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 597.67, ALogP 4.16, HBA 8, HBD 1, PSA 89.98, QED 0.3
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCOCC1
InChIKey: FVGOTOQKJKKOEI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.63, ALogP 4.16, HBA 8, HBD 1, PSA 95.97, QED 0.31
Compound (SMILES): O=C(NCC#Cc1ccc2ncc3ncn(C4CCOC4)c3c2c1)c1cccn([C@@H](CO)c2cccc(F)c2)c1=O
InChIKey: GAUIWQDFAKOZPL-WOKNPCPGSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.58, ALogP 3.21, HBA 8, HBD 2, PSA 111.27, QED 0.31
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CC[C@H](N(C)C)CC1
InChIKey: VKFOQIFPQVNLLW-CAVYSCNFSA-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 622.72, ALogP 5.77, HBA 7, HBD 1, PSA 85.05, QED 0.24
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5cccc(F)c5)c4=O)cc3c2n1[C@H]1CC[C@H](N(C)C)CC1
InChIKey: WBNQWVSRZDTTCD-DRVYDUGISA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.73, ALogP 4.6, HBA 8, HBD 2, PSA 105.28, QED 0.26
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5cccc(F)c5)c4=O)cc3c2n1[C@H]1CC[C@@H](N(C)C)CC1
InChIKey: WBNQWVSRZDTTCD-DWZXRANWSA-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 620.73, ALogP 4.6, HBA 8, HBD 2, PSA 105.28, QED 0.26
Compound (SMILES): CN(C)[C@H]1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn([C@@H](CO)c6cccc(F)c6)c5=O)cc4c32)CC1
InChIKey: BQADDZMRXNEIHG-IUEKTVKYSA-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 606.7, ALogP 4.29, HBA 8, HBD 2, PSA 105.28, QED 0.27
Compound (SMILES): CN(C)[C@H]1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cccn([C@@H](CO)c6cccc(F)c6)c5=O)cc4c32)CC1
InChIKey: BQADDZMRXNEIHG-XKVZAPNPSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.7, ALogP 4.29, HBA 8, HBD 2, PSA 105.28, QED 0.27
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCCOC1
InChIKey: ZBMVFDHMGCTDME-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 568.58, ALogP 3.91, HBA 8, HBD 1, PSA 103.93, QED 0.32
Compound (SMILES): NC[C@@H](c1ccccc1)n1cccc(C(=O)NCC#Cc2ccc3ncc4ncn(C5CCOC5)c4c3c2)c1=O
InChIKey: LMDUGIPSWWTMDP-WOKNPCPGSA-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 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.6, ALogP 3.04, HBA 8, HBD 2, PSA 117.06, QED 0.32
Compound (SMILES): Cn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: PRESFPWFNJQEKY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.47, ALogP 2.79, HBA 7, HBD 1, PSA 94.7, QED 0.4
Compound (SMILES): CCn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: NWOWDKPTKXHOAA-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 498.49, ALogP 3.27, HBA 7, HBD 1, PSA 94.7, QED 0.38
Compound (SMILES): CC(C)n1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: YMMLNRXVNOCTHC-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 512.52, ALogP 3.83, HBA 7, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CCn1c(C)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: KNWXHDNUAXAZBV-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 512.52, ALogP 3.58, HBA 7, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: CIIWGIAWKBUYKJ-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 498.49, ALogP 3.09, HBA 7, HBD 1, PSA 94.7, QED 0.38
Compound (SMILES): CCOc1cc(C(=O)NCC#Cc2ccc3ncc4ncn(C(C)C)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1
InChIKey: GSBXPSDZHHBULK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.57, ALogP 4.23, HBA 8, HBD 1, PSA 103.93, QED 0.3
Compound (SMILES): CCOc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: QQDVGCBYUDZKLF-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 528.52, ALogP 3.18, HBA 8, HBD 1, PSA 103.93, QED 0.34
Compound (SMILES): Cn1nc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cc1-c1ccccn1
InChIKey: GPEMRILKEUTKNG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay (SPA): The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 ul contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat # SE-534) with or without a specific test compound. A range of concentrations of the potential inhibitor was used to generate data for calculating the concentration of inhibitor resulting in 50% of the effect (e.g. IC50, the concentration of the competitor inhibiting PDE10A activity by 50%). Non-specific activity was tested without the enzyme. The reaction was initiated by the addition of the substrate solution (cGMP and [3H]-cGMP) and allowed to progress for 20 minutes at room temperature. The reaction was terminated by adding 25 uA of YSi-SPA scintillation beads (GE Healthcare, cat. # RPNQ0150) in 18 mM zinc sulphate solution (stop reagent). After 1 h under shaking, the plate was centrifuged one minute at 170 g to allow beads to settle. Afterwards, radioactive counts were measured on a Perkin Elmer TopCount Scintillation plate reader.
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 412.46, ALogP 3.54, HBA 8, HBD 2, PSA 110.51, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)o1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: RNFLWOGBDRJMLM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay (SPA): The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 ul contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat # SE-534) with or without a specific test compound. A range of concentrations of the potential inhibitor was used to generate data for calculating the concentration of inhibitor resulting in 50% of the effect (e.g. IC50, the concentration of the competitor inhibiting PDE10A activity by 50%). Non-specific activity was tested without the enzyme. The reaction was initiated by the addition of the substrate solution (cGMP and [3H]-cGMP) and allowed to progress for 20 minutes at room temperature. The reaction was terminated by adding 25 uA of YSi-SPA scintillation beads (GE Healthcare, cat. # RPNQ0150) in 18 mM zinc sulphate solution (stop reagent). After 1 h under shaking, the plate was centrifuged one minute at 170 g to allow beads to settle. Afterwards, radioactive counts were measured on a Perkin Elmer TopCount Scintillation plate reader.
Measurement: IC50 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.4, ALogP 3.19, HBA 9, HBD 2, PSA 131.61, QED 0.5
Compound (SMILES): O=C(Nc1cnn(-c2ccccn2)c1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: MHKSLGAXBAGRDE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay (SPA): The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 ul contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat # SE-534) with or without a specific test compound. A range of concentrations of the potential inhibitor was used to generate data for calculating the concentration of inhibitor resulting in 50% of the effect (e.g. IC50, the concentration of the competitor inhibiting PDE10A activity by 50%). Non-specific activity was tested without the enzyme. The reaction was initiated by the addition of the substrate solution (cGMP and [3H]-cGMP) and allowed to progress for 20 minutes at room temperature. The reaction was terminated by adding 25 uA of YSi-SPA scintillation beads (GE Healthcare, cat. # RPNQ0150) in 18 mM zinc sulphate solution (stop reagent). After 1 h under shaking, the plate was centrifuged one minute at 170 g to allow beads to settle. Afterwards, radioactive counts were measured on a Perkin Elmer TopCount Scintillation plate reader.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.43, ALogP 3.33, HBA 8, HBD 2, PSA 110.51, QED 0.51
Compound (SMILES): O=C(Nc1cn(-c2ccccn2)cn1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIKey: NREKNLHZOVGMET-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay (SPA): The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 ul contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat # SE-534) with or without a specific test compound. A range of concentrations of the potential inhibitor was used to generate data for calculating the concentration of inhibitor resulting in 50% of the effect (e.g. IC50, the concentration of the competitor inhibiting PDE10A activity by 50%). Non-specific activity was tested without the enzyme. The reaction was initiated by the addition of the substrate solution (cGMP and [3H]-cGMP) and allowed to progress for 20 minutes at room temperature. The reaction was terminated by adding 25 uA of YSi-SPA scintillation beads (GE Healthcare, cat. # RPNQ0150) in 18 mM zinc sulphate solution (stop reagent). After 1 h under shaking, the plate was centrifuged one minute at 170 g to allow beads to settle. Afterwards, radioactive counts were measured on a Perkin Elmer TopCount Scintillation plate reader.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.42, ALogP 2.72, HBA 9, HBD 2, PSA 123.4, QED 0.51
Compound (SMILES): CC(C)N1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIKey: CDIRTVSDQUAEOU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.46, ALogP 3.22, HBA 5, HBD 1, PSA 61.46, QED 0.59
Compound (SMILES): COCCN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIKey: QAVOZOQGAIMEKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.46, ALogP 2.46, HBA 6, HBD 1, PSA 70.69, QED 0.56
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCN(c4ncccn4)CC3)cc1-2
InChIKey: CSHNTDMZZIAXST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.45, ALogP 2.81, HBA 7, HBD 1, PSA 87.24, QED 0.49