lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1(c2ccc(-c3nn4c(-c5ccc(F)cc5)c(Br)nc4cc3-c3ccccc3)cc2)CCC1
InChIKey: XIAATWNZHKYOQL-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.41, ALogP 6.97, HBA 4, HBD 1, PSA 56.21, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nn4c(-c5ccc(F)cc5)c(Cl)nc4cc3-c3ccccc3)cc2)CCC1
InChIKey: PGJJYACDBUZJAI-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 468.96, ALogP 6.86, HBA 4, HBD 1, PSA 56.21, QED 0.31
Compound (SMILES): NC(=O)/C=C/c1cnc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIKey: KCKDQEVZBYMBAK-VAWYXSNFSA-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 409.49, ALogP 3.9, HBA 5, HBD 2, PSA 99.3, QED 0.49
Compound (SMILES): C=Cc1cnc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIKey: CXEKOMMCTXDDHB-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.47, ALogP 5.04, HBA 4, HBD 1, PSA 56.21, QED 0.55
Compound (SMILES): Cc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1/C=C/C(N)=O
InChIKey: QYLGZFIYBBKRBS-OUKQBFOZSA-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 18031 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.52, ALogP 4.21, HBA 5, HBD 2, PSA 99.3, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIKey: CMYKGSULRKNWKN-BUHFOSPRSA-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 5966 nM (pChEMBL 5.21999979019165)
Descriptors: MW 438.53, ALogP 4.9, HBA 6, HBD 1, PSA 82.51, QED 0.35
Compound (SMILES): C=Cc1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIKey: FQRWQABEDACKNJ-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 8937 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.5, ALogP 5.35, HBA 4, HBD 1, PSA 56.21, QED 0.52
Compound (SMILES): CCc1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIKey: DOCVGAYWAYCQMQ-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 was quantified 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 amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.51, ALogP 5.27, HBA 4, HBD 1, PSA 56.21, QED 0.52
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(F)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: DDQJLKFYSZVBRD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.48, ALogP 5.69, HBA 4, HBD 1, PSA 56.21, QED 0.42
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(F)ccc5nn4c(NC4CC4)c3-c3ccccc3)cc2)CCC1
InChIKey: NXYMIMNKTWGZOU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.56, ALogP 6.27, HBA 5, HBD 2, PSA 68.24, QED 0.32
Compound (SMILES): CNc1c(-c2ccccc2)c(-c2ccc(C3(N)CCC3)cc2)nc2c3cc(F)ccc3nn12
InChIKey: COWBKDQADIKECF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.52, ALogP 5.74, HBA 5, HBD 2, PSA 68.24, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1
InChIKey: HKQRPNIRZQECPA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.6, ALogP 7.09, HBA 5, HBD 1, PSA 80, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)cc1
InChIKey: DRRJGRASANWELU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.68, ALogP 6.62, HBA 6, HBD 1, PSA 90.35, QED 0.26
Compound (SMILES): NC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)cc6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: WORPOVSLHDNZAW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.58, ALogP 7.36, HBA 4, HBD 1, PSA 56.21, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4c5ccc(Br)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: YJHPQTCSKFETLQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.39, ALogP 6.32, HBA 4, HBD 1, PSA 56.21, QED 0.34
Compound (SMILES): NC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(CO)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: ZLNUDOMARPPZJG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.6, ALogP 6.85, HBA 5, HBD 2, PSA 76.44, QED 0.26
Compound (SMILES): NC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(O)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: OETMQIBYSRBYMK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.58, ALogP 7.07, HBA 5, HBD 2, PSA 76.44, QED 0.27
Compound (SMILES): COc1cc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)ccc1F
InChIKey: XIKQJZOZTRSSFJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.6, ALogP 7.37, HBA 5, HBD 1, PSA 65.44, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1
InChIKey: PBXBFOHDNSIPPE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.68, ALogP 6.62, HBA 6, HBD 1, PSA 90.35, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)nn1cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc21
InChIKey: SGORBESGYOYWOK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.53, ALogP 5.34, HBA 6, HBD 1, PSA 82.51, QED 0.38
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1
InChIKey: KPDREROKASXXSZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.61, ALogP 6.32, HBA 5, HBD 2, PSA 99.3, QED 0.28
Compound (SMILES): NC(=O)c1ccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)cc1
InChIKey: HNQPRMOLWVYZNO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 509.61, ALogP 6.32, HBA 5, HBD 2, PSA 99.3, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4c5ccc(-c6cn[nH]c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: RGVGGYSFGMIWSX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.55, ALogP 5.94, HBA 5, HBD 2, PSA 84.89, QED 0.34
Compound (SMILES): NC1(c2ccc(-c3nc4c5ccc(-c6ccc(O)nc6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: APQSPWISCRTDIV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.58, ALogP 6.32, HBA 6, HBD 2, PSA 89.33, QED 0.31
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)cn1
InChIKey: BPIQCLZAONJTIW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.61, ALogP 6.4, HBA 7, HBD 1, PSA 95.4, QED 0.26
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(-c6ccc(F)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: NIQVIARQPVEDHP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.58, ALogP 7.36, HBA 4, HBD 1, PSA 56.21, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)cc1
InChIKey: PGEDEBKWIQLBCO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.62, ALogP 7.53, HBA 4, HBD 1, PSA 56.21, QED 0.28
Compound (SMILES): COC(=O)c1cccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)c1
InChIKey: JBWNOZGGWOQTJQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 524.62, ALogP 7.01, HBA 6, HBD 1, PSA 82.51, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)c1
InChIKey: JVTVGYGNLFKYII-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.6, ALogP 7.09, HBA 5, HBD 1, PSA 80, QED 0.29
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: BRQRBRMXOMGFSA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.39, ALogP 6.32, HBA 4, HBD 1, PSA 56.21, QED 0.34
Compound (SMILES): N#Cc1ccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)cc1
InChIKey: YABQBAHEEFBYTA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.6, ALogP 7.09, HBA 5, HBD 1, PSA 80, QED 0.29
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(-c6cccc(CO)c6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: ZWBKDUHPTYRQOP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.61, ALogP 6.71, HBA 5, HBD 2, PSA 76.44, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(-c6ccc(CO)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: LKRPPVKWYCTULH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.61, ALogP 6.71, HBA 5, HBD 2, PSA 76.44, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: GLOJRHINODDWMU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.67, ALogP 5.87, HBA 6, HBD 2, PSA 116.37, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(-c6ccc(F)c(CO)c6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: FLVYELRFPHBXPM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.6, ALogP 6.85, HBA 5, HBD 2, PSA 76.44, QED 0.26
Compound (SMILES): NC1(c2ccc(-c3nc4c5cc(-c6cn[nH]c6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIKey: ONUIMCXEHDTMHD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.55, ALogP 5.94, HBA 5, HBD 2, PSA 84.89, QED 0.34
Compound (SMILES): N#Cc1ccc(-c2cccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c23)cc1
InChIKey: QQHQIJHUVZCTNF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 491.6, ALogP 7.09, HBA 5, HBD 1, PSA 80, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2cccc3c2nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1
InChIKey: YTFWLKFKAOSOMJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: For the assay 50 nl of a 100fold 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 22 C to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 ul => final cone, in the 5 ul assay volume is 10 ul) and substrate (1 .67 ul => final cone, in the 5 ul assay volume is 1 ul) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 7.09, HBA 5, HBD 1, PSA 80, QED 0.29