lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C#Cc2cn([C@H]3CCN(C(=O)/C=C/CN4CC[C@@H](F)C4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: HUQYNBRBASHDJY-DTDVHRGSSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 518.59, ALogP 2.8, HBA 8, HBD 1, PSA 98.74, QED 0.4
Compound (SMILES): COc1cc(C#Cc2cn([C@H]3CCN(C(=O)/C=C/CN4CC[C@H](F)C4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: HUQYNBRBASHDJY-JJUPHKBPSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.59, ALogP 2.8, HBA 8, HBD 1, PSA 98.74, QED 0.4
Compound (SMILES): COc1cc(C#Cc2cn([C@H]3CCN(C(=O)/C=C/CN4CCCCC4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: BBLDBGZRVMVCJD-YQTDCCHMSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 514.63, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.4
Compound (SMILES): C=CC(=O)N1CC(N2C=C(C#Cc3cc(OC)cc(OC)c3)C3C(N)=NC=NC32)C1
InChIKey: CXJITJGGCTWHEG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition Assay: Purified recombinant human FGFR4 protein was purchased from Carna Biosciences, Inc. When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR4 kinase activity, a biotinylated peptide (biotin-EEPLYWSFPAKKK) was synthesized for use as a substrate by utilizing the amino acid sequence of FL-Peptide 22 (Caliper Life Sciences, Inc.) with biotin. The purified recombinant human FGFR4 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration 20 times higher than the final concentration. Next, the purified human FGFR4 protein, substrate peptide (final concentration: 250 nM), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 190 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.46, ALogP 0.99, HBA 7, HBD 1, PSA 92.75, QED 0.6
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: NFYDPTASEPAEMT-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition Assay: Purified recombinant human FGFR4 protein was purchased from Carna Biosciences, Inc. When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR4 kinase activity, a biotinylated peptide (biotin-EEPLYWSFPAKKK) was synthesized for use as a substrate by utilizing the amino acid sequence of FL-Peptide 22 (Caliper Life Sciences, Inc.) with biotin. The purified recombinant human FGFR4 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration 20 times higher than the final concentration. Next, the purified human FGFR4 protein, substrate peptide (final concentration: 250 nM), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 190 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 460.54, ALogP 1.93, HBA 8, HBD 1, PSA 98.74, QED 0.44
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CCCC4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: NHKSWDZSMMKXOE-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 486.58, ALogP 2.47, HBA 8, HBD 1, PSA 98.74, QED 0.42
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CCC4)C3)c3ncncc23)cc(OC)c1
InChIKey: PTQPWGTXAYXMAJ-HWKANZROSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.53, ALogP 2.49, HBA 7, HBD 0, PSA 72.72, QED 0.42
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CNC(C)C)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: BXDAOBOXMMBNTH-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.57, ALogP 2.37, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: WKKBGDUBYRRTKS-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 488.59, ALogP 2.71, HBA 8, HBD 1, PSA 98.74, QED 0.38
Compound (SMILES): COCCN(C)C/C=C/C(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: MQPOUQSCGWATSJ-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 504.59, ALogP 1.95, HBA 9, HBD 1, PSA 107.97, QED 0.35
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CCC(O)CC4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: KLJNJQGYEHAOQH-ONEGZZNKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 516.6, ALogP 1.83, HBA 9, HBD 2, PSA 118.97, QED 0.38
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CC[C@H](O)C4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: YTDWYXQAKOWNAV-SHTLVRLNSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition Assay: Purified recombinant human FGFR4 protein was purchased from Carna Biosciences, Inc. When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR4 kinase activity, a biotinylated peptide (biotin-EEPLYWSFPAKKK) was synthesized for use as a substrate by utilizing the amino acid sequence of FL-Peptide 22 (Caliper Life Sciences, Inc.) with biotin. The purified recombinant human FGFR4 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration 20 times higher than the final concentration. Next, the purified human FGFR4 protein, substrate peptide (final concentration: 250 nM), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 190 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.58, ALogP 1.44, HBA 9, HBD 2, PSA 118.97, QED 0.38
Compound (SMILES): COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CC[C@@H](O)C4)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: YTDWYXQAKOWNAV-YEFOHOTDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Measurement of Inhibitory Effect on FGFR1 Kinase Activity: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR1 kinase activity, a biotinylated peptide (biotin-EEPLYWSFPAKKK) was synthesized for use as a substrate by utilizing the amino acid sequence of FL-Peptide 22 (Caliper Life Sciences, Inc.) with biotin. The purified recombinant human FGFR1 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration 20 times higher than the final concentration. Next, the purified human FGFR1 protein, substrate peptide (final concentration: 250 nM), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 190 μM), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25° C. for 120 minutes to perform a kinase reaction. EDTA was added thereto to a final concentration of 40 mM to thereby terminate the reaction. Then, a detection solution containing Eu-labeled anti-phosphorylated tyrosine antibody PT66 (PerkinElmer) and SureLight APC-SA (PerkinElmer) was added, and the resulting mixture was allowed to stand at room temperature for 2 hours or more. Finally, the intensity of fluorescence when excitation light with a wavelength of 337 nm was irradiated was measured by a PHERAstar FS (BMG LABTECH) at two wavelengths of 620 nm and 665 nm. The amount of phosphorylation was determined from the fluorescence intensity ratio of the two wavelengths. The compound concentration at which phosphorylation was inhibited by 50% was defined as the IC50 value (nM).
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 502.58, ALogP 1.44, HBA 9, HBD 2, PSA 118.97, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: FXNCSORTIDLEQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.5, ALogP 2.78, HBA 7, HBD 1, PSA 95.5, QED 0.5
Compound (SMILES): COc1cc(C#Cc2cn(C3CCN(C(=O)/C=C/CN(C)C)CC3)c3ncnc(N)c23)cc(OC)c1
InChIKey: GFQLWXRCHNXZPP-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.59, ALogP 2.71, HBA 8, HBD 1, PSA 98.74, QED 0.42
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1C(=O)OC
InChIKey: XFRUUWLGSXWQSM-PXNSSMCTSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 475.51, ALogP 1.93, HBA 9, HBD 1, PSA 121.8, QED 0.34
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1c1nnco1
InChIKey: WISXJFMZEPSSAV-PXNSSMCTSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 485.5, ALogP 2.51, HBA 10, HBD 1, PSA 134.42, QED 0.33
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1c1nnc(C)o1
InChIKey: UQJJVELGKQUUJN-RXVVDRJESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 499.53, ALogP 2.82, HBA 10, HBD 1, PSA 134.42, QED 0.32
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(C#Cc3ccccc3)c12
InChIKey: AANYNPDCJWMSSH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 288.35, ALogP 2.98, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: DZLNAZQOANZLHT-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.47, ALogP 2.01, HBA 8, HBD 1, PSA 108.39, QED 0.64
Compound (SMILES): CC(C)c1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(C(C)C)c1
InChIKey: HCCDWYKZANPJBR-UROCCOEBSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 3.95, HBA 7, HBD 1, PSA 93.17, QED 0.41
Compound (SMILES): COc1cccc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)c1
InChIKey: PWQQNWWFSHSIST-MOTZXUDYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.53, ALogP 1.71, HBA 8, HBD 1, PSA 102.4, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)c1
InChIKey: GSSMTELALXTHAN-FKIZTMCRSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.55, ALogP 1.66, HBA 8, HBD 2, PSA 122.27, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)N1CC[C@H](n2nc(C#Cc3cccnc3)c3c(N)ncnc32)C1
InChIKey: RSKJKOCCSDYJNM-YXMMZVCTSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition Assay: When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.49, ALogP 1.09, HBA 8, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](n1cnc3c(N)ncnc31)O[C@H]2Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1
InChIKey: JOAMEQGLLLPUCO-YUBBLUDWSA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A0A0E7NXW5
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 570.68, ALogP 1.39, HBA 13, HBD 3, PSA 169.15, QED 0.25
Compound (SMILES): Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)c2c1
InChIKey: LIWDYWLHGFRYPL-NYVOZVTQSA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A0A0E7NXW5
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.63, ALogP 3.24, HBA 8, HBD 2, PSA 106.98, QED 0.32
Compound (SMILES): O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(CCCCOc3ccc4ccccc4c3)nn2)N1
InChIKey: PLGWUMURZLHGNO-SDHOMARFSA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A0A0E7NXW5
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.65, ALogP 4.56, HBA 6, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2CCCCn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1
InChIKey: GCOZLSRXMOWRSO-ULQDDVLXSA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06709
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.61, ALogP 1.75, HBA 10, HBD 3, PSA 141.46, QED 0.28
Compound (SMILES): Cc1ccc2oc(=O)n(CCCCOP(=O)(O)OCCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2c1
InChIKey: DNNXWQFKTFCVCZ-VDGAXYAQSA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A0A0E7NXW5
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.55, ALogP 3.54, HBA 8, HBD 3, PSA 132.03, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIKey: RUCZPMFDHGVBMQ-OAQYLSRUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 594.12, ALogP 6.66, HBA 6, HBD 1, PSA 83.6, QED 0.25
Compound (SMILES): CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc4[nH]ccc4c3)cn2C)CC1
InChIKey: PINVXLKMGAAVHO-DHUJRADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 713.28, ALogP 7.33, HBA 6, HBD 2, PSA 88.05, QED 0.18
Compound (SMILES): CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)cn2C)CC1
InChIKey: LCBUYGUZOBEVET-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 727.31, ALogP 7.34, HBA 7, HBD 1, PSA 77.19, QED 0.19
Compound (SMILES): CCn1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cc1-c1cc(Cl)ccc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1
InChIKey: VXISUEIJZBEBCW-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 741.34, ALogP 7.82, HBA 7, HBD 1, PSA 77.19, QED 0.17
Compound (SMILES): CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)cn2C2CC2)CC1
InChIKey: RDXPSTLPLKLMJG-LHEWISCISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 753.35, ALogP 8.13, HBA 7, HBD 1, PSA 77.19, QED 0.17
Compound (SMILES): CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)cn2C)OCO3)CC1
InChIKey: DWOKPNJRABJSQT-DHUJRADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 736.87, ALogP 6.41, HBA 9, HBD 1, PSA 95.65, QED 0.2
Compound (SMILES): Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: JGHRSGSXWAZAFB-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 658.77, ALogP 6.72, HBA 6, HBD 1, PSA 78.25, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CCCO
InChIKey: KJRLVJYITBLJPQ-DHUJRADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 702.83, ALogP 6.57, HBA 7, HBD 2, PSA 98.48, QED 0.17
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: KPIWDPLEFPTFDX-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 712.83, ALogP 6.61, HBA 8, HBD 1, PSA 96.07, QED 0.2