lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
InChIKey: PHHKWHBPRKFKKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha MAPK by surface plasmon resonance method
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.49, ALogP 3.82, HBA 5, HBD 2, PSA 71.32, QED 0.69
Compound (SMILES): CC1CCNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: WXEZWMNXEPCNCY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@H]1C
InChIKey: DUPMGAVJLVBVOW-OLZOCXBDSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.41, ALogP 3.23, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: JYQCJFGQQMVKSU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.41, ALogP 3.06, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O
InChIKey: NWFVQQZCPWUVCO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.33, ALogP 2.67, HBA 4, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC1(CC1)CNC3=O
InChIKey: FCTSFXREUIQMDP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 346.39, ALogP 2.81, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O
InChIKey: FKCBINRGZNFDNE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.42, ALogP 3.2, HBA 4, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: NDCRHTQLZWHNTR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 320.35, ALogP 2.59, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: DZZUEPMVAFYJPR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.38, ALogP 2.77, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): C[C@@H]1NC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2[C@@H]1C
InChIKey: TUGLLILZLOHMCZ-NWDGAFQWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: NMSKCMQPIFOSHU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 319.36, ALogP 3.03, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: GMVUXANRAYNFHC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.81, ALogP 3.68, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: BTCGJYJHCYOBJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 353.81, ALogP 3.68, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: AREDMWBKBLAWAL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.81, ALogP 3.68, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LUYLGHWQUPWABZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.39, ALogP 3.04, HBA 4, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UTARVXNWFXWXPH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.39, ALogP 2.13, HBA 4, HBD 3, PSA 106.22, QED 0.66
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: FTOWCRNOCYACIS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LHRDCIRKYUFYOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LGGWWYULJHBMPH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.1, HBA 4, HBD 2, PSA 76.02, QED 0.77
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]cn2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LZAHKCVOJMJNFW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.43, ALogP 3.42, HBA 4, HBD 3, PSA 91.81, QED 0.5
Compound (SMILES): O=C(Nc1ncc[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: VSYFECVWSJTEIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): Cn1ccnc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: DSWMSTKGXHDPPR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: ULNZFQKAFXCYBO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): Cn1ccc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)n1
InChIKey: BGACUNRYWOIUJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cc[nH]n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: CPDJVFPDCVMFHF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: MVRDTJDXYOJXNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cnc21
InChIKey: CHFKZEPYDHGBQK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.46, ALogP 3.35, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: WBSLEWFFUMKPFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2o1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: XEMRFXZAJHTFCF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.37, ALogP 3.17, HBA 5, HBD 2, PSA 89.16, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: TWQIEMARYWIEFU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.39, ALogP 2.9, HBA 4, HBD 3, PSA 91.81, QED 0.51
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1)(Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1)n1nnc2ccccc21
InChIKey: DELVPFVMXYCLMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 935.4, ALogP 9.78, HBA 6, HBD 4, PSA 162.84, QED 0.06
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(F)c2)cc1
InChIKey: YLMTWYKRXNHYEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 643.56, ALogP 4.43, HBA 8, HBD 3, PSA 167.22, QED 0.19
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1F
InChIKey: OGMLETJFLKSCML-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 642.66, ALogP 3.54, HBA 9, HBD 2, PSA 169.85, QED 0.23
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)P(=O)(O)O)cc3c2)cc1
InChIKey: SSOMGKXRFNKWLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 693.62, ALogP 5.58, HBA 8, HBD 3, PSA 167.22, QED 0.14
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)P(=O)(O)O)cc3n2)cc1
InChIKey: ARNPBLSVPATIMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 694.61, ALogP 4.97, HBA 9, HBD 3, PSA 180.11, QED 0.15
Compound (SMILES): CC(C)(C)OC1Oc2ccccc2-c2nc(NN)ncc21
InChIKey: WJVDIWQRDUFPKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 286.34, ALogP 2.64, HBA 6, HBD 2, PSA 82.29, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cn3ccncc3n2)CC1
InChIKey: DSJVFHQHWWBQAX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.29, ALogP 0.12, HBA 5, HBD 0, PSA 53.74, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1
InChIKey: UFRYSXRFJRIRAF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki > 11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 278.74, ALogP 1.38, HBA 4, HBD 0, PSA 40.85, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3[nH]2)CC1
InChIKey: MKMUUKGWFRDCJE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: XWWUQTHQBUNBKK-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.78, ALogP 1.85, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Cc1c(F)ccc2[nH]c(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)nc12
InChIKey: UGGVOGPIDWSWJJ-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 302.35, ALogP 1.64, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4c(F)c(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: KAZMUPAZDCLXBU-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 306.32, ALogP 1.47, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc12
InChIKey: NOMAJLSWAKZQQU-PMERELPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3cccc(Cl)c3c2=O)c1
InChIKey: WHIWCHUIEMMUMQ-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccc(Cl)cc3c2=O)c1
InChIKey: XOCGQANBNFORCQ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccc(F)cc3c2=O)c1
InChIKey: DWBZPBPIXVLIMT-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 510.61, ALogP 6.39, HBA 4, HBD 1, PSA 62.55, QED 0.34
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3c(Cl)cccc3c2=O)c1
InChIKey: JRHYUDHUBOPSER-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccccc3c2=O)cc1
InChIKey: BAVSXHMXJOQHBA-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cccc(Cl)c3c2=O)cc1
InChIKey: ZIKVIXWYHQYBEP-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccc(Cl)cc3c2=O)cc1
InChIKey: PLGOLQFYRFOILT-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cc(Cl)ccc3c2=O)cc1
InChIKey: RXSAXCMUQPTDPV-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3c(Cl)cccc3c2=O)cc1
InChIKey: WJLAQUPAQVIHHP-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cccc(F)c3c2=O)cc1
InChIKey: ZGESOBLLPIMSKB-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.61, ALogP 6.39, HBA 4, HBD 1, PSA 62.55, QED 0.34
Compound (SMILES): Cc1cccc2occ(-c3ccc(C(=O)N[C@H]4CCCc5cc(CN6CCCCC6)ccc54)cc3)c(=O)c12
InChIKey: VQEYUCNVVZABSK-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 506.65, ALogP 6.56, HBA 4, HBD 1, PSA 62.55, QED 0.33
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: BVBQXGDSJPQNKF-PCUPTAKISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.11, ALogP 5.88, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HEXFHENKHGBLSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.49, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1
InChIKey: XNEFKBAVEVBCFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 471.97, ALogP 4.11, HBA 6, HBD 2, PSA 91.76, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: WLTMYDRAYRGWMO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: VSOBEWDEAFPUPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.55, ALogP 3.81, HBA 7, HBD 2, PSA 97.78, QED 0.44
Compound (SMILES): CN(c1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: HEBHVXJRMDQONJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: QORBSYUFEAFSTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 561.71, ALogP 3.88, HBA 8, HBD 3, PSA 134.72, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cn1
InChIKey: OOTYDAPLACFYPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: WXTUWRZQCBDOEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.63, ALogP 3.18, HBA 8, HBD 3, PSA 134.72, QED 0.33
Compound (SMILES): CN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O
InChIKey: PQISYCKBAAVHIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1
InChIKey: ZHAUVQVDFHILNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.55, ALogP 3.3, HBA 7, HBD 3, PSA 108.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIKey: QXJBBWIDIJSXNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: NUBQSBJQEOZDKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: JKNCXKNOUNKWSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 534.65, ALogP 2.6, HBA 9, HBD 2, PSA 138.82, QED 0.35
Compound (SMILES): COc1cccnc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: SYEQKNIMSSBEHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnccn5)n4n3)cc2)CC1
InChIKey: CRNDZINQKKIWHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.5, ALogP 2.59, HBA 8, HBD 2, PSA 114.33, QED 0.49
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6c5OC(F)(F)O6)n4n3)cc2)CC1
InChIKey: DZPFKGQUWAWYKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.51, ALogP 4.13, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1
InChIKey: SMOLATMZTWOLFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.57, ALogP 4.35, HBA 7, HBD 2, PSA 101.44, QED 0.38
Compound (SMILES): Cc1cc(-c2ccccc2N(C)S(C)(=O)=O)n2nc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)ncc12
InChIKey: IZXVMYGSHYBFKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 547.69, ALogP 3.51, HBA 8, HBD 2, PSA 125.93, QED 0.35
Compound (SMILES): CN(c1ccccc1-c1cc(Cl)c2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: DUKPHDKHHJUGAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF1 cells preincubated for 1 hr prior to challenge
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.1, ALogP 3.85, HBA 8, HBD 2, PSA 125.93, QED 0.33
Compound (SMILES): CO[C@H]1CC[C@@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NDFKHRWYNVKHBS-SLFFLAALSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.67, ALogP 4.6, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: RFWSNJBXMGANOQ-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in human neutrophils assessed as AB/fMLF-stimulated upregulation of CD11b expression preincubated for 30 mins before AB/FMLF challenge measured after 50 mins using FITC staining by flow cytometry
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.65, ALogP 4.39, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJLLCFOEVGFGGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 288.3, ALogP 3.38, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIKey: GWAMSPSBBZHZRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.33, ALogP 3.39, HBA 5, HBD 0, PSA 74.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIKey: FSSQIHUVFUXSIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 364.4, ALogP 4.85, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: CSRPJQSEAQGGNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.43, ALogP 4.91, HBA 5, HBD 0, PSA 74.37, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIKey: WVFUTQGXQMYXGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.48, ALogP 5.44, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C
InChIKey: YISCUJVWOCQXGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.46, ALogP 5.1, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIKey: MVNIYTMIQYQCPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.41, ALogP 4.55, HBA 6, HBD 0, PSA 91.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIKey: HGLOBLYGOSCYIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 428.47, ALogP 4.09, HBA 7, HBD 0, PSA 108.51, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: LXWRILRNBOXLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.4, ALogP 4.52, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: QCONXDTVGZBBCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 350.37, ALogP 4.43, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: GGFDZIYIMIQGQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.3, QED 0.56
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: PWYQJOKDOYINBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 0, PSA 65.14, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: CVDJDRAWVYKTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 306.37, ALogP 4.73, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIKey: IMCAVVBMLNWDHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.4, ALogP 4.61, HBA 3, HBD 0, PSA 31.23, QED 0.66