lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N(C)CCOC)cc2OC)ncc1C(F)(F)F
InChIKey: GJCLYPFMHNLVHM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.42, ALogP 3.54, HBA 7, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3CCC[C@H]3COC)cc2OC)ncc1C(F)(F)F
InChIKey: CFQNHRYMWKTXOU-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.43, ALogP 3.68, HBA 7, HBD 2, PSA 88.61, QED 0.61
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCC[C@H]3COC)cc2OC)ncc1C(F)(F)F
InChIKey: UVZXJUWOKKKEJG-LBPRGKRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.46, ALogP 4.07, HBA 7, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N(CC)CCOC)cc2OC)ncc1C(F)(F)F
InChIKey: AOBNXDBLCBHRGZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 459.44, ALogP 3.93, HBA 7, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): CCN(CCOC)C(=O)c1cc(OC)c(Nc2ncc(C(F)(F)F)c(NC)n2)cc1F
InChIKey: SICOBRWVYVGVAQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.42, ALogP 3.54, HBA 7, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OCC)ncc1C(F)(F)F
InChIKey: PRNQNZXWEINSQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 457.43, ALogP 3.68, HBA 7, HBD 2, PSA 88.61, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(C#N)c(OC)n1
InChIKey: IBAVOSDPMBRDAP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.38, ALogP 1.58, HBA 8, HBD 1, PSA 109.6, QED 0.85
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C#N
InChIKey: PEQHRAHHBXOCMI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 400.41, ALogP 2.14, HBA 8, HBD 2, PSA 112.4, QED 0.76
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C#N
InChIKey: ZASPQJBTUXGQOP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 386.39, ALogP 1.75, HBA 8, HBD 2, PSA 112.4, QED 0.8
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)ncc1C#N
InChIKey: LNYCOOJZGJCHQB-TXEJJXNPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.44, ALogP 2.53, HBA 8, HBD 2, PSA 112.4, QED 0.77
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)ncc1C#N
InChIKey: NWTJNTATZIPWPP-BETUJISGSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 428.47, ALogP 2.92, HBA 8, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N(C)C)cc2OC)ncc1C#N
InChIKey: HDGNCKGHCCGLTF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.35, ALogP 1.98, HBA 7, HBD 2, PSA 103.17, QED 0.85
Compound (SMILES): Cc1cccnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: BSHDQLRMKWLEMZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.54, ALogP 2.09, HBA 7, HBD 1, PSA 91.48, QED 0.64
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1)C(=O)CN
InChIKey: RYSDLCBJBNSEBB-INIZCTEOSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 343.41, ALogP 1.61, HBA 5, HBD 1, PSA 75.35, QED 0.89
Compound (SMILES): Cc1cc(/C=C/C(=O)O)cnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: NSGJXPYAUQEKJI-VOTSOKGWSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 501.59, ALogP 2.19, HBA 8, HBD 2, PSA 128.78, QED 0.45
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIKey: HVFQMJRWGAYEDA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.97, ALogP 2.13, HBA 8, HBD 2, PSA 128.78, QED 0.51
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(/C=C/C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIKey: YXCRNARDXLZNKT-AATRIKPKSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.01, ALogP 2.53, HBA 8, HBD 2, PSA 128.78, QED 0.43
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(N4CCOCC4)CC3)nc2)c1)C(=O)CN
InChIKey: JZLYMSBLQYUVNQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 424.55, ALogP 1.36, HBA 7, HBD 1, PSA 87.82, QED 0.75
Compound (SMILES): Cc1cc(CCC(=O)O)cnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: QDGSBIRQNOGSOH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 503.61, ALogP 2.11, HBA 8, HBD 2, PSA 128.78, QED 0.45
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1)C(=O)CN
InChIKey: WLDMGLVKOTVKCB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.42, ALogP 0.9, HBA 6, HBD 1, PSA 84.58, QED 0.87
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCCC3)nc2)c1)C(=O)CN
InChIKey: MHCITKVCMSLMJK-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.42, ALogP 1.66, HBA 5, HBD 1, PSA 75.35, QED 0.9
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)C[C@H](C)O1
InChIKey: DXHATKDTFCBJTO-GASCZTMLSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.47, ALogP 1.67, HBA 6, HBD 1, PSA 84.58, QED 0.86
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCOC(CO)C3)nc2)c1)C(=O)CN
InChIKey: UYJLLJSCJALZRB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 371.44, ALogP 0.26, HBA 7, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3cccc(CN(C)C(=O)CN)c3)cn2)C[C@H](C)O1
InChIKey: LXVCULZUKZONSR-IYBDPMFKSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.48, ALogP 2.28, HBA 5, HBD 1, PSA 71.69, QED 0.88
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(O)CC3)nc2)c1)C(=O)CN
InChIKey: VBOFEELDRIJUQG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.44, ALogP 1.02, HBA 6, HBD 2, PSA 95.58, QED 0.83
Compound (SMILES): Cc1ncccc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: PLWDSDJULQTDIW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.54, ALogP 2.09, HBA 7, HBD 1, PSA 91.48, QED 0.64
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3Cc4cccnc4C3)nc2)c1)C(=O)CN
InChIKey: PFHNADXHZMQLMB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.45, ALogP 1.98, HBA 6, HBD 1, PSA 88.24, QED 0.73
Compound (SMILES): Cc1nc2c(s1)CN(c1ncc(-c3cccc(CN(C)C(=O)CN)c3)cn1)CC2
InChIKey: WAELLVNPVPWJLP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.53, ALogP 2.39, HBA 7, HBD 1, PSA 88.24, QED 0.7
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ncccc4Cl)CC3)nc2)c1)C(=O)CN
InChIKey: BBDPFGPPTUKKBZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.96, ALogP 2.44, HBA 7, HBD 1, PSA 91.48, QED 0.61
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(c4cccnc4)CC3)nc2)c1)C(=O)CN
InChIKey: RAJBHCBHSBOWCA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.53, ALogP 2.84, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CC=C(c4cccnc4)CC3)nc2)c1)C(=O)CN
InChIKey: HKPHKNCGPOEEFL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.51, ALogP 2.75, HBA 6, HBD 1, PSA 88.24, QED 0.67
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCS(=O)(=O)CC3)nc2)c1)C(=O)CN
InChIKey: FREZDGCRHGKROQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.48, ALogP 0.3, HBA 7, HBD 1, PSA 109.49, QED 0.78
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C#N)nc4)CC3)nc2)c1)C(=O)CN
InChIKey: XDABGJRXAMEIOF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.53, ALogP 1.65, HBA 8, HBD 1, PSA 115.27, QED 0.61
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIKey: WUPBTBRKQPXTEW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: A human VAP-1 enzyme (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a human VAP-1 enzyme (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.98, ALogP 2.74, HBA 7, HBD 2, PSA 115.89, QED 0.51
Compound (SMILES): C[C@@H](Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIKey: CFCFOHDIBWRIJY-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.46, ALogP 3.71, HBA 7, HBD 2, PSA 101.41, QED 0.67
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)c3ccccc3)cc2)ncc1C(F)(F)F
InChIKey: CSDWDUQSLKTTMK-ZIAGYGMSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.47, ALogP 4.22, HBA 7, HBD 2, PSA 101.41, QED 0.54
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C(F)F)cc2)ncc1C(F)(F)F
InChIKey: CDKIUTDNGTUHKC-RKDXNWHRSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.38, ALogP 3.38, HBA 7, HBD 2, PSA 101.41, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F
InChIKey: UVKIWKFJDSCWJY-CHWSQXEVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.49, ALogP 4.1, HBA 7, HBD 2, PSA 101.41, QED 0.64
Compound (SMILES): C=CCS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)C(C)(C)O)n2)cc1
InChIKey: JCPZVGATKUQPOE-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.46, ALogP 3.74, HBA 7, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: KDLIWXJGIZBHKK-VXGBXAGGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.45, ALogP 3.57, HBA 7, HBD 2, PSA 101.41, QED 0.69
Compound (SMILES): C#CCS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)C(C)(C)O)n2)cc1
InChIKey: SDGMMQJEGBDKJW-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.45, ALogP 3.18, HBA 7, HBD 2, PSA 101.41, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)CCO)cc2)ncc1C(F)(F)F
InChIKey: OKVAXHZNBTZJCB-GHMZBOCLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.42, ALogP 2.15, HBA 8, HBD 3, PSA 121.64, QED 0.58
Compound (SMILES): COC[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: JFDFHRDTOSTHPU-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.4, ALogP 3.06, HBA 7, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): C#CCOc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: PAICWQZQWHFNIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0.001-10 uM) in assay buffer [50 mM Tris/HCl pH 8.0; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1.0 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8.0; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.34, ALogP 2.65, HBA 6, HBD 1, PSA 81.18, QED 0.81