lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2nc(Cl)c(N3CCOCC3)cc21
InChIKey: XTECXZNWAUDQAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 546.05, ALogP 5.83, HBA 7, HBD 0, PSA 63.61, QED 0.3
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(Br)c(N3CCOCC3)cc21
InChIKey: IDGOQZVXWIQTQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 548.46, ALogP 6.17, HBA 6, HBD 0, PSA 54.38, QED 0.29
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(C#N)c(N3CCOCC3)cc21
InChIKey: INLCLZXHXVYWHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.57, ALogP 5.28, HBA 7, HBD 0, PSA 78.17, QED 0.38
Compound (SMILES): Cc1ccnc(-c2nc3ncccc3c(N3CC(C)(C)c4nc(Cl)c(N5CCOCC5)cc43)c2C)c1
InChIKey: QKYJJXKTSSPWRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.03, ALogP 5.62, HBA 7, HBD 0, PSA 67.27, QED 0.34
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(Cl)c(N3CCOCC3)cc21
InChIKey: HWRKXNOQBAVUSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.01, ALogP 6.06, HBA 6, HBD 0, PSA 54.38, QED 0.32
Compound (SMILES): CNC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(N3CC4(CCOCC4)c4ncc(N5CCOCC5)cc43)c2C)CC1
InChIKey: XHVSXMIIXJFKRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 593.68, ALogP 3.71, HBA 8, HBD 1, PSA 86.3, QED 0.49
Compound (SMILES): Cc1c(N2CCC2=O)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: RCGOGBCYAJWBSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 521.57, ALogP 3.99, HBA 7, HBD 0, PSA 71.03, QED 0.48
Compound (SMILES): Cc1c(N2CC(C)(C)CC2=O)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: FKOXWXBPQRSNHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 563.65, ALogP 5.02, HBA 7, HBD 0, PSA 71.03, QED 0.44
Compound (SMILES): Cc1c(-c2cncc(F)c2)nc2ncccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: OFVRREZLTGDWSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 470.55, ALogP 4.8, HBA 7, HBD 0, PSA 67.27, QED 0.43
Compound (SMILES): Cc1ccnc(-c2nc3cnccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIKey: CHCPPNZISMLBDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.59, ALogP 4.97, HBA 7, HBD 0, PSA 67.27, QED 0.42
Compound (SMILES): Cc1c(-c2cncc(F)c2)nc2cnccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: FRSSNWWXARFEQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 470.55, ALogP 4.8, HBA 7, HBD 0, PSA 67.27, QED 0.43
Compound (SMILES): Cc1c(C2CC2)nc2ncccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: VEBSGICRZVVXGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 415.54, ALogP 4.48, HBA 6, HBD 0, PSA 54.38, QED 0.63
Compound (SMILES): Cc1c(-c2cc(F)cc(F)c2)nc2ncccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: SQHAOSJWUMNXSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 529.59, ALogP 5.31, HBA 7, HBD 0, PSA 63.61, QED 0.36
Compound (SMILES): CC1c2cc(F)cc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: JMSHIEXDPIOMCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mins by immunocytochemistry analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.47, ALogP 3.24, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): CC1(C)c2cc(F)cc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: RHZLKURJTVXKLN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.5, ALogP 3.41, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1c1ccc(N2CCOCC2)cc1
InChIKey: AKTXWCQUUJBHMH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.41, ALogP 2.34, HBA 4, HBD 1, PSA 75.87, QED 0.92
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1c1ccc(N2CCCCC2)cc1
InChIKey: BSVYTBKKKRLCDP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.43, ALogP 3.5, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: OYGLTKXMFGWXJT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mins by immunocytochemistry analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.48, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): C[C@H]1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: OYGLTKXMFGWXJT-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 355.48, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): C[C@@H]1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: OYGLTKXMFGWXJT-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.48, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCC(F)(F)CC2)CC1
InChIKey: HIVSCMNNQFXGAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.46, ALogP 3.34, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ccc3[nH]ccc3c2)CC1
InChIKey: VIRDOICEJCBSHC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.5, ALogP 3.45, HBA 3, HBD 2, PSA 82.43, QED 0.7
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2cn(C(C)C)c3ccccc23)CC1
InChIKey: AMCUOQGXZLNRJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.58, ALogP 4.5, HBA 4, HBD 1, PSA 71.57, QED 0.63
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ccccn2)CC1
InChIKey: ONCJPEMKOFZNPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.45, ALogP 2.36, HBA 4, HBD 1, PSA 79.53, QED 0.9
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCC2)CC1
InChIKey: HOIWEAAFNXNYPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ccco2)CC1
InChIKey: RGTWWHHUVOLGDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.42, ALogP 2.56, HBA 4, HBD 1, PSA 79.78, QED 0.92
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCC2)CC1
InChIKey: USRQMGAPHKQEBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 327.43, ALogP 2.32, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ccc[nH]2)CC1
InChIKey: RLNVMGITCMKRAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.44, ALogP 2.29, HBA 3, HBD 2, PSA 82.43, QED 0.89
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2cccs2)CC1
InChIKey: UVDRIPUOESLUDZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 369.49, ALogP 3.03, HBA 4, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(CC2CCCCC2)CC1
InChIKey: SYMNHJRZNBFYRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.51, ALogP 3.35, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(CC2CC=CCC2)CC1
InChIKey: TVWRSURMNYXPIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.49, ALogP 3.12, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2ncc[nH]2)CC1
InChIKey: SGKCLBSTABQBAF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.43, ALogP 1.69, HBA 4, HBD 2, PSA 95.32, QED 0.87
Compound (SMILES): Cl.NC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: SVNKRWLWUZCYQD-GAYVKDPFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 336.42, ALogP 1.47, HBA 8, HBD 1, PSA 80.29, QED 0.89
Compound (SMILES): Cl.N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1
InChIKey: CEMKBBMCDHHRMT-UXZWUECBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.44, ALogP 1.94, HBA 8, HBD 1, PSA 91.19, QED 0.88
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1
InChIKey: LKJRNFINSRGLBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.54, ALogP 5.46, HBA 5, HBD 2, PSA 73.3, QED 0.42
Compound (SMILES): CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)C1
InChIKey: OMHKRUKICMAVEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 441.51, ALogP 5.07, HBA 5, HBD 2, PSA 73.3, QED 0.47
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)CCC1
InChIKey: WWHZFUWEJSHFEY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 1, PSA 53.07, QED 0.47
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccsc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1
InChIKey: HZDBGBNXZVHWNJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.57, ALogP 5.52, HBA 6, HBD 2, PSA 73.3, QED 0.41
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccncc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1
InChIKey: VJOYLHMPZGMJLH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 468.53, ALogP 4.86, HBA 6, HBD 2, PSA 86.19, QED 0.45
Compound (SMILES): CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccsc3)COc3cccc(F)c3-4)cc2)C1
InChIKey: AGBCODKMADFEEP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 447.54, ALogP 5.13, HBA 6, HBD 2, PSA 73.3, QED 0.46