lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)c2c1
InChIKey: OMRUWHFZQGLMRI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 554.66, ALogP 3.53, HBA 9, HBD 3, PSA 138.6, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(OCCCN(C)C)cc34)c2)cc1
InChIKey: YEDBJKRVUNJEML-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 528.61, ALogP 3.93, HBA 8, HBD 3, PSA 131.7, QED 0.24
Compound (SMILES): NC(=O)c1cc(OCCN2CCOCC2)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12
InChIKey: OSNSYLXLMALPLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 596.69, ALogP 3.3, HBA 10, HBD 3, PSA 147.83, QED 0.24
Compound (SMILES): CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)c2ccc(OC)c(F)c2)=CCC1
InChIKey: BQRYSUAKKHQWCB-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.52, ALogP 4.1, HBA 6, HBD 3, PSA 119.23, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cc(C)cc34)c2)cc1F
InChIKey: UYNUFNIQHUWLML-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 473.51, ALogP 4.61, HBA 6, HBD 3, PSA 119.23, QED 0.36
Compound (SMILES): CC(Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: RRQJOXSKCRZHNK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 513.6, ALogP 5.83, HBA 7, HBD 3, PSA 128.46, QED 0.27
Compound (SMILES): NC(=O)c1cc(OCc2ccccc2)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12
InChIKey: XJKZZPPHNXWMOR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.66, ALogP 5.17, HBA 8, HBD 3, PSA 135.36, QED 0.21
Compound (SMILES): COCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: GEVONFZNIWQHMG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 520.39, ALogP 4.54, HBA 6, HBD 3, PSA 119.23, QED 0.31
Compound (SMILES): C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)c(O)c2)c1
InChIKey: SICPNVSSMIOAEC-CYBMUJFWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 445.45, ALogP 4, HBA 6, HBD 4, PSA 130.23, QED 0.35
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c(F)cc(Cl)cc4F)c3)ncnc12
InChIKey: XIMDDGPXNVZCDH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 467.86, ALogP 4.52, HBA 5, HBD 3, PSA 110, QED 0.39
Compound (SMILES): COc1cc(F)c(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1
InChIKey: ITKXNAMPORNHCX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 463.44, ALogP 3.88, HBA 6, HBD 3, PSA 119.23, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(O)cc34)c2)cc1
InChIKey: RVKICAVHAJMKKD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 443.46, ALogP 3.31, HBA 7, HBD 4, PSA 139.46, QED 0.34
Compound (SMILES): NC(=O)C1=c2ncnc(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)c2=CCC1
InChIKey: PRQRZQNKZIWBFE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 467.45, ALogP 2.57, HBA 5, HBD 3, PSA 110, QED 0.52
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccccc4C(F)(F)F)c3)ncnc12
InChIKey: LAQKCNTWJTZLBG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 465.44, ALogP 4.61, HBA 5, HBD 3, PSA 110, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cc(C#N)cc34)c2)cc1F
InChIKey: LEHCYRJRVRAZPB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 484.49, ALogP 4.17, HBA 7, HBD 3, PSA 143.02, QED 0.36
Compound (SMILES): NC(=O)c1cc(-c2ccsc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: SDWFSRDARUDGGP-ZDUSSCGKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.45, ALogP 2.62, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3c2)cc1
InChIKey: SOCBMSNYZZANAU-HNNXBMFYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.45, ALogP 2.57, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3c2)cn1
InChIKey: GUCKMVSSUAFQHI-ZDUSSCGKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.41, ALogP 1.29, HBA 7, HBD 3, PSA 110.75, QED 0.65
Compound (SMILES): COc1ccc2cc(-c3cc(C(N)=O)c4ncnc(N[C@H]5CCCNC5)c4c3)ccc2c1
InChIKey: WTXOBVPDUBTCKU-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.51, ALogP 3.72, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: JZSOIKWBCKPKSW-AWEZNQCLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.42, ALogP 3.46, HBA 6, HBD 3, PSA 102.16, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: CXLNZTRSMVEOOL-HNNXBMFYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.42, ALogP 3.58, HBA 5, HBD 3, PSA 92.93, QED 0.61
Compound (SMILES): CC(C)n1cc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3c2)cn1
InChIKey: AKBDTDXHGVXZLY-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.47, ALogP 2.34, HBA 7, HBD 3, PSA 110.75, QED 0.63
Compound (SMILES): NC(=O)c1cc(C2=CCC(C(N)=O)C=C2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: MKSQRGQNPZBVPP-WUJWULDRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.46, ALogP 1.34, HBA 6, HBD 4, PSA 136.02, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc3ncnc(NC4CCCNC4)c3c2)cc1
InChIKey: SRZVWXWGGCOYCF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.41, ALogP 3.33, HBA 5, HBD 2, PSA 73.63, QED 0.77
Compound (SMILES): NC(=O)c1cccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3c2)c1
InChIKey: YIGOVOVHNMDCGU-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.45, ALogP 1.66, HBA 6, HBD 4, PSA 136.02, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: UZBXYZGLFPRZBL-HNNXBMFYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.42, ALogP 2.56, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c(NC3CCCNC3)ncnc12
InChIKey: ASDFZNDXNNEZEE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.31, ALogP 3.87, HBA 5, HBD 3, PSA 92.93, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2cnoc2)cc2c(NC3CCCNC3)ncnc12
InChIKey: IKTUPTJGSQCHKN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.55, HBA 7, HBD 3, PSA 118.96, QED 0.66
Compound (SMILES): CC(Nc1ncnc2c(C(N)=O)cc(-c3cnn(C)c3)cc12)c1cccc(F)c1
InChIKey: NNNVEAQZJOPFCS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.42, ALogP 3.44, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): NC(=O)c1cc(/C=C/c2ccccc2)cc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: HSYMQQVYGPNCFR-IJDCCNJMSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 373.46, ALogP 3.06, HBA 5, HBD 3, PSA 92.93, QED 0.6
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)c3ncnc(NCc4cccc(F)c4)c3c2)cn1
InChIKey: VJBYQFPMEPNNCU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.4, ALogP 2.88, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): CCC(Nc1ncnc2c(C(N)=O)cc(-c3cnn(C)c3)cc12)c1cccc(F)c1
InChIKey: SHKHXAXICQSNHX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.45, ALogP 3.83, HBA 6, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OC)cc12)c1cccc(Cl)c1
InChIKey: KTEVQEUEMLYYMP-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 385.86, ALogP 2.76, HBA 6, HBD 3, PSA 102.16, QED 0.58
Compound (SMILES): CNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: RBMOLIOJAWRTIV-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 339.37, ALogP 2.24, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): NC[C@@H](Nc1ccnc2c(C(N)=O)cccc12)c1ccccc1
InChIKey: MUTXAXOXPDZSGG-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.37, ALogP 2.45, HBA 4, HBD 3, PSA 94.03, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIKey: WEGBYDBCGCQGMC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.49, ALogP 3.63, HBA 6, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): NC(=O)c1cccc2c(NC(CCN3CCOCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12
InChIKey: OIRNDMQZBSCGHC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.63, ALogP 3.46, HBA 8, HBD 4, PSA 151.15, QED 0.24
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: ORZINZSKSSWWJL-ATVHPVEESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 326.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 390.46, ALogP 4.86, HBA 5, HBD 1, PSA 102.03, QED 0.31
Compound (SMILES): OC1=NC(=S)/C(=C/c2ccc(OCCC3CCCCC3)cc2)S1
InChIKey: NOKSOGDEDZGKOG-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 689.4 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.51, ALogP 5.36, HBA 3, HBD 1, PSA 41.82, QED 0.57
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(C(F)(F)F)c1
InChIKey: KLZLQHPHETVFRY-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.43, ALogP 5.58, HBA 3, HBD 1, PSA 58.89, QED 0.66
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(F)c1
InChIKey: FYFAMLZIMGBOLF-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 349.43, ALogP 4.7, HBA 3, HBD 1, PSA 58.89, QED 0.78
Compound (SMILES): CC1(COc2ccc(/C=C3/SC(O)=NC3=O)cc2)CCCCC1
InChIKey: NOLSQKHQZWSPLG-RVDMUPIBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 4.56, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OC2CCCCC2)cc1
InChIKey: UOBUWZWLBYXTPC-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 821.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.38, ALogP 3.93, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCC2CCCCC2)cc1
InChIKey: ZLZZCKBJFWVJNI-LGMDPLHJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.46, ALogP 4.95, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCC2CCCCC2)cc1
InChIKey: MNIDHEPIDCOHPS-JXAWBTAJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 6014.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 359.49, ALogP 5.34, HBA 3, HBD 1, PSA 58.89, QED 0.53