lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(c5nc6ccncc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: RDOJFQLFFRWLME-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.61, ALogP 5.42, HBA 7, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): c1ccc(-c2cn3nccc3nc2-c2ccc(CN3CCC(c4nc5cccnc5[nH]4)CC3)cc2)cc1
InChIKey: WORILLZBTOUKOU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.6, ALogP 5.71, HBA 6, HBD 1, PSA 75, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc2nc(C3CCN(Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIKey: FMMWMJJSOQLEJW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.6, ALogP 7.34, HBA 5, HBD 1, PSA 62.11, QED 0.24
Compound (SMILES): Fc1ccc2nc(C3CCN(Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIKey: JCOLZBRYWHHJDN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.6, ALogP 6.46, HBA 5, HBD 1, PSA 62.11, QED 0.29
Compound (SMILES): Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3nc4ccnn4cc3-c3ccccc3)cc2)CC1
InChIKey: APLFHZQSXVXXNC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.6, ALogP 4.62, HBA 9, HBD 1, PSA 103.05, QED 0.37
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(c5nc6ccc(C#N)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: QNKSHJLUHFJEQZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 524.63, ALogP 5.89, HBA 7, HBD 1, PSA 98.79, QED 0.3
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(c5nc6ccc(C(F)(F)F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: HEXVXEKKZNKKSL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 567.62, ALogP 7.04, HBA 6, HBD 1, PSA 75, QED 0.24
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: NYQZVVRJQDPIAJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 516.61, ALogP 4.33, HBA 10, HBD 1, PSA 115.94, QED 0.36
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(c5nc6cccnc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: HSEYVRLNEKZLLK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 500.61, ALogP 5.42, HBA 7, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)cn2n1
InChIKey: LHNISCKBDZUZEB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.61, ALogP 4.94, HBA 8, HBD 1, PSA 100.78, QED 0.34
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: ZCNDMVLBPVBGRY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 6.09, HBA 7, HBD 0, PSA 72.1, QED 0.28
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6ncc(C)n6cc5-c5ccccc5)cc4)C3)n[nH]2)n1
InChIKey: RYHINOVPVSNHAE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.62, ALogP 5.46, HBA 7, HBD 1, PSA 87.89, QED 0.32
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)cn2c1Br
InChIKey: PPMXORITWNSKAE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.49, ALogP 5.91, HBA 7, HBD 1, PSA 87.89, QED 0.26
Compound (SMILES): COC(=O)c1cnn2cc(-c3c(F)cccc3F)c(-c3ccc(CN4CC(c5n[nH]c(-c6cccc(C)n6)n5)C4)cc3)nc12
InChIKey: PPGINRHLMQBZPR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 592.61, ALogP 5.22, HBA 9, HBD 1, PSA 114.19, QED 0.25
Compound (SMILES): COC(=O)c1cnn2cc(-c3c(F)cccc3F)c(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)nc12
InChIKey: NCEHBUWMPOLOKS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 578.58, ALogP 4.91, HBA 9, HBD 1, PSA 114.19, QED 0.27
Compound (SMILES): CC(C)c1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)cn2n1
InChIKey: BEOBXPHJWCYYJC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.64, ALogP 5.36, HBA 8, HBD 1, PSA 100.78, QED 0.3
Compound (SMILES): CC(C)c1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIKey: SSPBSQYMLNFOKH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.69, ALogP 6.9, HBA 7, HBD 0, PSA 72.1, QED 0.23
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6nc(C(C)C)nn6cc5-c5ccccc5)cc4)C3)n[nH]2)n1
InChIKey: BNYDYQBGZMQWOX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.66, ALogP 5.67, HBA 8, HBD 1, PSA 100.78, QED 0.28
Compound (SMILES): COC(=O)c1cnn2cc(-c3ccc(F)cc3F)c(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)nc12
InChIKey: WKHSMMCSIFLZAK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 578.58, ALogP 4.91, HBA 9, HBD 1, PSA 114.19, QED 0.27
Compound (SMILES): Fc1ccc(-c2cn3ccnc3nc2-c2ccc(CN3CC(c4n[nH]c(-c5ccccn5)n4)C3)cc2)cc1
InChIKey: GJFXASSRDYLVRJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.56, ALogP 4.98, HBA 7, HBD 1, PSA 87.89, QED 0.35
Compound (SMILES): Fc1ccc(-c2cn3ccnc3nc2-c2ccc(CN3CCC(c4cnc5ccccc5n4)CC3)cc2)cc1
InChIKey: LNKXDEUQWCRYRA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 514.61, ALogP 6.53, HBA 6, HBD 0, PSA 59.21, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6nc(C)nn6cc5-c5ccc(F)cc5F)cc4)C3)n[nH]2)n1
InChIKey: ZIPFRMHEGAPZQI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 549.59, ALogP 5.13, HBA 8, HBD 1, PSA 100.78, QED 0.31
Compound (SMILES): Cc1cn2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)nc2n1
InChIKey: YGPAYECGDHPBMD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 510.65, ALogP 6.69, HBA 6, HBD 0, PSA 59.21, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6nc(C)cn6cc5-c5ccccc5)cc4)C3)n[nH]2)n1
InChIKey: CIRLUEPNSNWHDA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.62, ALogP 5.46, HBA 7, HBD 1, PSA 87.89, QED 0.32
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6nc(C7CC7)nn6cc5-c5ccc(F)cc5)cc4)C3)n[nH]2)n1
InChIKey: LUGSGIZADRPGGK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 557.64, ALogP 5.56, HBA 8, HBD 1, PSA 100.78, QED 0.27
Compound (SMILES): c1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4cnc5ccccc5n4)CC3)cc2)cc1
InChIKey: MIPHANSBMGABAD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 537.67, ALogP 6.66, HBA 7, HBD 0, PSA 72.1, QED 0.24
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6nc(C7CC7)nn6cc5-c5ccccc5)cc4)C3)n[nH]2)n1
InChIKey: OXBHEIYIPWJXDL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.65, ALogP 5.42, HBA 8, HBD 1, PSA 100.78, QED 0.29
Compound (SMILES): CCc1cnn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5n[nH]c(-c6cccc(C)n6)n5)C4)cc3)nc12
InChIKey: XNCUFLXRSAOSJW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 526.65, ALogP 5.71, HBA 7, HBD 1, PSA 87.89, QED 0.29
Compound (SMILES): CC(C)Nc1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)cn2n1
InChIKey: HVGJZHHGYOCZDF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.65, ALogP 5.06, HBA 9, HBD 2, PSA 112.81, QED 0.27
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)c(C)n2n1
InChIKey: HQOKBRLITOLGHO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.61, ALogP 4.85, HBA 8, HBD 1, PSA 100.78, QED 0.34
Compound (SMILES): Cc1cccc(-c2nc(C3CN(Cc4ccc(-c5nc6nc(C)nn6c(C)c5-c5ccccc5)cc4)C3)n[nH]2)n1
InChIKey: YBOIHMJITDDGEX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.64, ALogP 5.16, HBA 8, HBD 1, PSA 100.78, QED 0.32
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)c(NC3CCC3)n2n1
InChIKey: YYHDAVACMYFRID-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.69, ALogP 5.51, HBA 9, HBD 2, PSA 112.81, QED 0.25
Compound (SMILES): CNc1c(-c2ccccc2)c(-c2ccc(CN3CC(c4n[nH]c(-c5cccc(C)n5)n4)C3)cc2)nc2nc(C)nn12
InChIKey: INERYAOKFWMZAQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.65, ALogP 4.9, HBA 9, HBD 2, PSA 112.81, QED 0.29
Compound (SMILES): Cc1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)c(NC(C)C)n2n1
InChIKey: BHKBGTCJKQASNX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET Assay: Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following paragraphs. His-tagged human recombinant kinase full-length Akt1 expressed in insect cells was purchased form Invitrogen (part number PV 3599). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx-KKLNRTLSFAEPG (C-terminus in am- ide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a IOOfold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.68, ALogP 5.37, HBA 9, HBD 2, PSA 112.81, QED 0.26
Compound (SMILES): COC(=O)c1cnn2cc(-c3c(F)cccc3F)c(-c3ccc(CN4CCC(c5n[nH]c(-c6cccc(C)n6)n5)CC4)cc3)nc12
InChIKey: GVCNADNWQCTCHW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx- KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlinn-Buch, Germany). For the assay 50 nl of a 10Ofold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (Greiner Bio- One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCI pH 7.5, 5 mM MgCI2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 620.66, ALogP 6, HBA 9, HBD 1, PSA 114.19, QED 0.22