lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(OC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncc2F)cc1=O
InChIKey: RLUVYUSQEGOAHY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.58, ALogP 4.02, HBA 7, HBD 0, PSA 63.49, QED 0.53
Compound (SMILES): Cn1c(OC2CCN(c3ccc(CN4CCCC4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: CTSGKNWXPKGOOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.56, ALogP 2.88, HBA 8, HBD 0, PSA 76.38, QED 0.58
Compound (SMILES): Cn1c(OC2CCN(c3ccc(CN4CCCC4=O)cc3)CC2)nc(-c2ccncc2F)cc1=O
InChIKey: FUBKPUQCPFLBML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.54, ALogP 3.15, HBA 7, HBD 0, PSA 80.56, QED 0.54
Compound (SMILES): Cn1c(OC2CCN(c3ccc(CN4Cc5ccccc5C4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: NDJBIPGHBFSIFU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 494.6, ALogP 3.8, HBA 8, HBD 0, PSA 76.38, QED 0.4
Compound (SMILES): CN(C)Cc1ccc(N2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)cc1
InChIKey: FRKMVPZOQZBRJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 420.52, ALogP 2.35, HBA 8, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): Cn1c(OC2CCN(c3cccc(CN4CCOCC4)c3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: WSJFOYQSHBULOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 462.55, ALogP 2.12, HBA 9, HBD 0, PSA 85.61, QED 0.55
Compound (SMILES): CN1CCN(Cc2cccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)c2)CC1
InChIKey: ZKBATGNDSTVWFJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 475.6, ALogP 2.03, HBA 9, HBD 0, PSA 79.62, QED 0.54
Compound (SMILES): Cn1c(OC2CCN(c3ccc([N+](=O)[O-])s3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: LAWZWHWNPLXWRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 555.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.45, ALogP 2.25, HBA 10, HBD 0, PSA 116.28, QED 0.46
Compound (SMILES): Cn1c(OC2CCN(c3cccnc3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: UGDVSMPNEJNTHY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 364.41, ALogP 1.68, HBA 8, HBD 0, PSA 86.03, QED 0.7
Compound (SMILES): Cn1c(OC2CCN(c3ccc4c(c3)CNC4)CC2)nc(-c2ccncn2)cc1=O
InChIKey: DPEZRMOSCYGVPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 404.47, ALogP 1.89, HBA 8, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): CN1Cc2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2C1
InChIKey: XGLZMUQGQRMNOJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.5, ALogP 2.23, HBA 8, HBD 0, PSA 76.38, QED 0.64
Compound (SMILES): Cn1c(OC2CCN(c3ccc4c(c3)CN(Cc3ccccc3)C4)CC2)nc(-c2ccncn2)cc1=O
InChIKey: OXDVRTZOOYQNDJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.6, ALogP 3.8, HBA 8, HBD 0, PSA 76.38, QED 0.4
Compound (SMILES): Cn1c(OC2CCN(c3cncnc3)CC2)nc(-c2ccncc2F)cc1=O
InChIKey: LHDOFZVTOPWGJN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 215.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 382.4, ALogP 1.82, HBA 8, HBD 0, PSA 86.03, QED 0.68
Compound (SMILES): CC(=O)N1Cc2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2C1
InChIKey: LPMQNPCHBUIBDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.51, ALogP 2.15, HBA 8, HBD 0, PSA 93.45, QED 0.61
Compound (SMILES): Cn1c(OC2CCN(c3ccc(CN4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: JVQYQXZPECSUPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.56, ALogP 2.88, HBA 8, HBD 0, PSA 76.38, QED 0.58
Compound (SMILES): Cn1c(OCC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncc2)cc1=O
InChIKey: OZVFKHQKHSHXCM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 162.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 473.62, ALogP 4.12, HBA 7, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): Cn1c(OCC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: RGTSZXIQEKSJEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.61, ALogP 3.52, HBA 8, HBD 0, PSA 76.38, QED 0.52
Compound (SMILES): Cn1c(OCC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncc2F)cc1=O
InChIKey: QRDIKELZEIMROU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 491.61, ALogP 4.26, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): Cn1c(OC2CCN(c3ccccc3CN3CCOCC3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: WYJVYABUWSPJFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.55, ALogP 2.12, HBA 9, HBD 0, PSA 85.61, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccccc2N2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)CC1
InChIKey: MSKOJABPRNYGTM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 475.6, ALogP 2.03, HBA 9, HBD 0, PSA 79.62, QED 0.54
Compound (SMILES): Cn1c(OC2CCN(c3ccccc3CN3CCCCC3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: YKGYNKIWXLVANG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.58, ALogP 3.27, HBA 8, HBD 0, PSA 76.38, QED 0.56
Compound (SMILES): Cn1c(OC2CCN(c3ccccc3CN3Cc4ccccc4C3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: XAXXSTUBZCHGJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.6, ALogP 3.8, HBA 8, HBD 0, PSA 76.38, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1N1CCC(Oc2nc(-c3ccncn3)cc(=O)n2C)CC1
InChIKey: VWGWFMRLHYRRCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.52, ALogP 2.35, HBA 8, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): Cn1c(OC2CCN(c3ccc4c(c3)COC(=O)N4)CC2)nc(-c2ccncn2)cc1=O
InChIKey: DGUOFFGWYAPZTC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.46, ALogP 2.35, HBA 9, HBD 1, PSA 111.47, QED 0.67
Compound (SMILES): Cn1c(OC2CCN(CCC3CCNCC3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: NJTIMCQOIINZLZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.51, ALogP 1.47, HBA 8, HBD 1, PSA 85.17, QED 0.79
Compound (SMILES): Cn1c(OC2CCN(CCC3CCN(Cc4ccccc4)CC3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: ZHJJCVFNOXYUSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.64, ALogP 3.38, HBA 8, HBD 0, PSA 76.38, QED 0.48
Compound (SMILES): CN1CCC(CCN2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)CC1
InChIKey: GKBDSYNGJAWKIR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 149.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.54, ALogP 1.81, HBA 8, HBD 0, PSA 76.38, QED 0.72
Compound (SMILES): Cn1c(OC2CCN(Cc3ccccc3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: OIDQBHGVYQWLJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.45, ALogP 2.28, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CN1CCC(N2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)CC1
InChIKey: NNXZAPSZNHKJQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 394.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.48, ALogP 1.17, HBA 8, HBD 0, PSA 76.38, QED 0.78
Compound (SMILES): CN(C)Cc1ccc(C(=O)N2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)cc1
InChIKey: GMGDSSKMWNOPLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.53, ALogP 1.98, HBA 8, HBD 0, PSA 93.45, QED 0.57
Compound (SMILES): Cn1c(OC2CCCN(c3ccc(C#N)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIKey: MICBFJZBVRMJPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.46, ALogP 2.55, HBA 8, HBD 0, PSA 96.93, QED 0.66
Compound (SMILES): CC1CCCCC1Oc1nc(-c2ccncn2)cc(=O)n1C
InChIKey: LQBNPNDLQZJJOK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 300.36, ALogP 2.19, HBA 6, HBD 0, PSA 69.9, QED 0.87
Compound (SMILES): Cn1c(OC2CCCCC2)nc(-c2ccncn2)cc1=O
InChIKey: UDJYYWACMLFJOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 286.33, ALogP 1.95, HBA 6, HBD 0, PSA 69.9, QED 0.86
Compound (SMILES): CCC1CCCCC1Oc1nc(-c2ccncn2)cc(=O)n1C
InChIKey: YAFZSHQHJMLDSJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 947.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 314.39, ALogP 2.58, HBA 6, HBD 0, PSA 69.9, QED 0.87
Compound (SMILES): Cn1c(OC2CCCC2)nc(-c2ccncn2)cc1=O
InChIKey: AVZVSFKEEMVXSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 272.31, ALogP 1.56, HBA 6, HBD 0, PSA 69.9, QED 0.85
Compound (SMILES): Cn1c(OCCOc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: ZEYJBSYRHDWUEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.35, ALogP 2.3, HBA 6, HBD 0, PSA 66.24, QED 0.65
Compound (SMILES): Cn1c(OCCSc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: FMTHNJKXWDGMJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.42, ALogP 3.01, HBA 6, HBD 0, PSA 57.01, QED 0.51