lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: RBSUARBYNZSWNQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 346.53, ALogP 3.31, HBA 5, HBD 2, PSA 53.65, QED 0.48
Compound (SMILES): CCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: YSLIQNSEJPVWBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.53, ALogP 3.31, HBA 5, HBD 2, PSA 53.65, QED 0.48
Compound (SMILES): N/C(=N\c1ccc2c(c1)N(CCN1CCCC1)CCS2)c1cccs1
InChIKey: WMMWYSTWKYLRNH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 372.56, ALogP 3.79, HBA 5, HBD 1, PSA 44.86, QED 0.64
Compound (SMILES): N/C(=N\c1ccc2c(c1)N(CCNCCO)CCS2)c1cccs1
InChIKey: VXRVHTIDELZJKF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 362.52, ALogP 2.28, HBA 6, HBD 3, PSA 73.88, QED 0.4
Compound (SMILES): CN(C)CCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: LWYBYZGSMWKVOK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.53, ALogP 3.26, HBA 5, HBD 1, PSA 44.86, QED 0.67
Compound (SMILES): CNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: XZIHHTXHQAYBML-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.5, ALogP 2.92, HBA 5, HBD 2, PSA 53.65, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)N(C1CCNCC1)CCS2)c1cccs1
InChIKey: NPKJSMOIXGJKNA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 358.54, ALogP 3.45, HBA 5, HBD 2, PSA 53.65, QED 0.65
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCCC21
InChIKey: LRGRCAALFYTCQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 425.53, ALogP 4.6, HBA 5, HBD 0, PSA 39.4, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCCCC1C2
InChIKey: JUJDWJHCKVEJBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.54, ALogP 4.35, HBA 6, HBD 0, PSA 52.29, QED 0.46
Compound (SMILES): CN(CCO)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: RJFSYEBDEDYXHJ-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 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.49, ALogP 3.05, HBA 7, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): NC(=O)c1cc(OCCCN2CCC(O)C2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
InChIKey: ABZAVSCYUMGVML-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.5, ALogP 3.2, HBA 7, HBD 3, PSA 113.6, QED 0.4
Compound (SMILES): NC(=O)c1cc(OCCCN2CCC[C@H]2CO)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
InChIKey: LTTWDGKJGMQNHP-SFHVURJKSA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 503.53, ALogP 3.59, HBA 7, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COC[C@@H]1CCCN1CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: ZCFAZQHPFMXORF-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.55, ALogP 4.24, HBA 7, HBD 2, PSA 102.6, QED 0.37
Compound (SMILES): CN1CCN(CCCOc2cc(C(N)=O)c3ncnc(NCc4ccc(C(F)(F)F)cc4)c3c2)CC1
InChIKey: HMUXYNLHZILXOH-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 502.54, ALogP 3.38, HBA 7, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): NC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
InChIKey: JPDOHTKDIUCCPD-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 487.53, ALogP 4.61, HBA 6, HBD 2, PSA 93.37, QED 0.43
Compound (SMILES): NC(=O)c1cc(OCCCNCCO)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
InChIKey: WTZPLLLUSQHZPS-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.46, ALogP 2.71, HBA 7, HBD 4, PSA 122.39, QED 0.32
Compound (SMILES): NCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: IKONXWFEIGCAGN-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 325.35, ALogP 1.98, HBA 5, HBD 3, PSA 106.92, QED 0.66
Compound (SMILES): NC(=O)c1cccc2c(NCC(O)c3ccccc3)ncnc12
InChIKey: WJTOKWCJOAQYTQ-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 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.34, ALogP 1.87, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): COCCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: GJOLOIJGOFZXST-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.42, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.5
Compound (SMILES): COc1ccccc1C(CN)Nc1ncnc2c(C(N)=O)cccc12
InChIKey: BNCDEGOHMGKVSC-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 337.38, ALogP 1.85, HBA 6, HBD 3, PSA 116.15, QED 0.63
Compound (SMILES): COc1ccccc1C(CNC(C)=O)Nc1ncnc2c(C(N)=O)cccc12
InChIKey: AJJYRLVECZPGED-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.42, ALogP 2.03, HBA 6, HBD 3, PSA 119.23, QED 0.58
Compound (SMILES): COc1ccc(C(CN)Nc2ncnc3c(C(N)=O)cccc23)cc1OC
InChIKey: SGZFLJKVODZGJM-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 367.41, ALogP 1.86, HBA 7, HBD 3, PSA 125.38, QED 0.58
Compound (SMILES): NC(=O)c1cccc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc12
InChIKey: COLCCXMIWNNAQX-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 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.41, ALogP 3.72, HBA 5, HBD 3, PSA 110, QED 0.49
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccc3)ncnc12
InChIKey: SLZGHLVKUFSFBL-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 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.31, ALogP 2.34, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c(C(N)=O)cccc23)c1
InChIKey: MWQPIZOIRUTGLF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 2.45, HBA 4, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c(Nc3cccc(Br)c3)ncnc12
InChIKey: UMDLAHFDUNFIFP-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 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.18, ALogP 3.23, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: VABBMMIPDSWANM-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 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.72, ALogP 3.26, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(F)c3)ncnc12
InChIKey: KCAURAAIHCEWSW-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 296.31, ALogP 2.48, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): COc1ccc(CCNc2ncnc3c(C(N)=O)cccc23)cc1
InChIKey: SXCFIKZOGOVFKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.39, HBA 5, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: XMZNZUXMEXIQDA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 347.2, ALogP 3.65, HBA 4, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): COc1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1
InChIKey: MCWWUUPMCGUKMO-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.34, ALogP 2.35, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc4ccccc34)ncnc12
InChIKey: AMOJCASSAZNSPN-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.38, ALogP 3.49, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
InChIKey: IDOIWFPLBQQGRQ-NSHDSACASA-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 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.34, ALogP 2.9, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc(F)cc3)ncnc12
InChIKey: OYGSEHMDQICYSL-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 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 296.31, ALogP 2.48, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: WMHVRDMXMXGXEQ-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 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 346.31, ALogP 3.36, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1ccccc1CNc1ncnc2c(C(N)=O)cccc12
InChIKey: ZKJCIVWLHGZHIM-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 292.34, ALogP 2.65, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c(N3CCOCC3)ncnc12
InChIKey: GCHMJLGIJQKFDV-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 258.28, ALogP 0.57, HBA 5, HBD 1, PSA 81.34, QED 0.85
Compound (SMILES): COc1ccccc1CNc1ncnc2c(C(N)=O)cccc12
InChIKey: DMIBEQVTPKEHBE-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 308.34, ALogP 2.35, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): NC(=O)c1cccc2c(NC3CCc4ccccc43)ncnc12
InChIKey: OIRRIMBUPKXMSS-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.35, ALogP 2.83, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c(NCC3CCCO3)ncnc12
InChIKey: SHCSMMNECRGLQH-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 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 272.31, ALogP 1.32, HBA 5, HBD 2, PSA 90.13, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc(F)cc3F)ncnc12
InChIKey: WWPXOBSLFBHGEZ-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 314.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccc3Cl)ncnc12
InChIKey: WGFNQCWBTZTERZ-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 312.76, ALogP 2.99, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccn3)ncnc12
InChIKey: JJYFOCBPTKJASK-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 279.3, ALogP 1.74, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccc3C(F)(F)F)ncnc12
InChIKey: ISJYBLSITFIPEB-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 346.31, ALogP 3.36, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: MTPDPEHTPPGPLH-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 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.32, ALogP 2.07, HBA 6, HBD 2, PSA 99.36, QED 0.76