lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)ccc1-c1cncnc1C
InChIKey: ODLUEMGJIAZXKN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 403.89, ALogP 4.06, HBA 5, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1-c1cncnc1C
InChIKey: SFUDNMVMMOYRLQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.48, ALogP 4.41, HBA 5, HBD 1, PSA 81.18, QED 0.53
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1-c1cncnc1C
InChIKey: ASIZCFLZEUUXRR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.47, ALogP 3.81, HBA 6, HBD 1, PSA 94.07, QED 0.54
Compound (SMILES): Cc1ccncc1-c1ccc(NS(=O)(=O)C2CC2)cc1OCC(F)(F)F
InChIKey: RGISTVKRBXARFO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.4, ALogP 3.9, HBA 4, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1Cl
InChIKey: PTDFGHWWFCKBSO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.78, ALogP 3.08, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1OCC(F)(F)F
InChIKey: AENATPIHQUMFQT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 360.36, ALogP 3.37, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C
InChIKey: YNGOPNUFKFDECR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 292.36, ALogP 2.44, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CCc1ncncc1-c1ccc(NS(C)(=O)=O)cc1OC
InChIKey: OVLYRVKGYRNURQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 307.38, ALogP 2.09, HBA 5, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cncnc1C(C)C
InChIKey: QZLGQDWXRCCCML-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 321.4, ALogP 2.65, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cncnc1C1CCCCC1
InChIKey: AFTRXYMELIZPCX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.47, ALogP 3.57, HBA 5, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C1CC1
InChIKey: SBDWKQWFIAZIMZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 318.4, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(OC(F)(F)F)c1
InChIKey: QORZFOABUPIAMZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.36, ALogP 4.17, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(OCC(F)(F)F)c1
InChIKey: ATPOFOCQGLBPJF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.39, ALogP 4.21, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): COc1ccncc1-c1ccc(NS(C)(=O)=O)cc1OCC(F)(F)F
InChIKey: YQOLWWLBOKYDQE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.36, ALogP 3.07, HBA 5, HBD 1, PSA 77.52, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(OCCF)c1
InChIKey: AXEILVVQRAEIPA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.41, ALogP 3.62, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnccc2Cl)c(OCCF)c1
InChIKey: HXBRQKFVFUCBBF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 344.8, ALogP 3.12, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc3ncccc23)c(OCCF)c1
InChIKey: DIQWFYKKWIDPGD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 361.4, ALogP 3.02, HBA 5, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): Cc1ccncc1-c1ccc(NS(C)(=O)=O)cc1C(F)(F)F
InChIKey: YJWSANAWCUWFMG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.33, ALogP 3.45, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(C(F)(F)F)c1
InChIKey: CXXLHUCGEXWBBU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.36, ALogP 4.29, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnccc2C2CC2)c(C(F)(F)F)c1
InChIKey: VGPPLDQBDHQDMK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 356.37, ALogP 4.02, HBA 3, HBD 1, PSA 59.06, QED 0.9
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cncnc1OC
InChIKey: XACKRBBKZPPQTB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.35, ALogP 1.53, HBA 6, HBD 1, PSA 90.41, QED 0.9
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cncn2cccc12
InChIKey: CMVABCJDYMEGIH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.37, ALogP 2.38, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(F)(F)F
InChIKey: MVVFGYFCZLTASL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In Vitro Kinase Assay: In vitro kinase analysis was performed by using HTScan EGF Receptor Kinase Assay Kit (#7909) and HTScan HER2/ErbB2 Kinase Assay Kit (#7058) from Cell Signaling Technology Company. Operation steps refer to the specification of the used kits, and the method was used to measure the inhibition effects of the compound to be tested on substrate peptide phosphorylation of EGFR or Her2 receptor tyrosine kinase. At room temperature, ATP and substrate peptide as well as the compound to be tested were incubated in kinase reaction buffer, after a period of incubation, a stop buffer was added to terminate the reaction and the sample was transferred to a streptavidin-coated 96-well plate, the plate was washed and the phosphorylation level of substrate peptide was detected by using HRP-marked antibody against substrate phosphorylation, colorated with TMB, terminated the reaction with 2M sulfuric acid. Absorption at 450 nm wavelength was detected, and IC50 value (μM) was calculated.
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 606.99, ALogP 6.94, HBA 7, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: WBNSLYAHQGEHEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP 4.06, HBA 7, HBD 3, PSA 114.05, QED 0.28
Compound (SMILES): O=C(COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1)Nc1cccnc1
InChIKey: TWTKNUYGDKCAQH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.52, ALogP 5.33, HBA 7, HBD 3, PSA 117.71, QED 0.28
Compound (SMILES): NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: LCCUVYBNWKCWDG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.44, ALogP 3.78, HBA 6, HBD 3, PSA 118.81, QED 0.39
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN(C)C)ccc3n2)c1
InChIKey: PQKDTUQQZKJBBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.61, ALogP 5.6, HBA 7, HBD 3, PSA 108.06, QED 0.23
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1
InChIKey: KMBVJJHZAZTAPG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 595.7, ALogP 5.77, HBA 9, HBD 3, PSA 126.52, QED 0.15
Compound (SMILES): COc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1
InChIKey: RYOMMGAHCJKUDG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 622.73, ALogP 4.67, HBA 10, HBD 3, PSA 129.76, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: JOXWAZDKHSRRMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 422.49, ALogP 5.66, HBA 5, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): COCCN(C)CC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: KHEQWYDKCYKNDI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 481.56, ALogP 4.43, HBA 7, HBD 3, PSA 108.06, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: WSWDUFMOJQDIEP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.01 nM (pChEMBL 11)
Descriptors: MW 436.52, ALogP 5.9, HBA 5, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CNCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: NBTFOFPNKQBFNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 423.48, ALogP 4.07, HBA 6, HBD 4, PSA 107.62, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)c1ccoc1
InChIKey: LRUNTHHPHNHOEY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 446.47, ALogP 5.76, HBA 6, HBD 3, PSA 108.73, QED 0.31
Compound (SMILES): O=C(CN1CCCC1)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: ZLDWKGLZZIHBTD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 463.55, ALogP 4.95, HBA 6, HBD 3, PSA 98.83, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)C1CCCNC1
InChIKey: IWGNGGGGBQMOCE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 463.55, ALogP 4.85, HBA 6, HBD 4, PSA 107.62, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)N1CCOCC1
InChIKey: OYGHLGBQVNJMNI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 465.52, ALogP 4.78, HBA 6, HBD 3, PSA 108.06, QED 0.35
Compound (SMILES): CN(C)C(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: IFIJAUOMSKQPPS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 423.48, ALogP 5.01, HBA 5, HBD 3, PSA 98.83, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)c1ccncc1
InChIKey: GRXVECCRXOBXPH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 457.5, ALogP 5.56, HBA 6, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)c1ccccn1
InChIKey: NUCDVCGEXITANH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 457.5, ALogP 5.56, HBA 6, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): CC(C)NC(=O)COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: DEERZJKACOQSGM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 452.52, ALogP 4.82, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): COCCNC(=O)COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: GFZYJPLQECJKPN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 468.52, ALogP 4.06, HBA 7, HBD 3, PSA 114.05, QED 0.28
Compound (SMILES): O=C(COc1ccccc1-c1nc(N(CC(=O)NCC2CC2)c2ccc3[nH]ncc3c2)c2ccccc2n1)NCC1CC1
InChIKey: GJPPTMZVTAWKPF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 575.67, ALogP 4.74, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): O=C(COc1ccccc1-c1nc(N(CC(=O)NCc2ccccc2)c2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1
InChIKey: YRNKRNMQOFKLMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 647.74, ALogP 6.32, HBA 7, HBD 3, PSA 125.13, QED 0.14
Compound (SMILES): O=C(COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1
InChIKey: OGOWTCTVEYSJGN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 500.56, ALogP 5.61, HBA 6, HBD 3, PSA 104.82, QED 0.25
Compound (SMILES): COCCNC(=O)COc1ccccc1-c1nc(N(CC(=O)NCCOC)c2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: HFYNTGDNMYBVQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 583.65, ALogP 3.22, HBA 9, HBD 3, PSA 143.59, QED 0.17
Compound (SMILES): COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: LMTGFWVBQMUNCG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 367.41, ALogP 4.93, HBA 5, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): CC(=O)Oc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: GFHABWQARIQNGB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 395.42, ALogP 4.84, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccc(OCCOC)cc3n2)c1
InChIKey: ADASLVJODWJMND-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.57, ALogP 5.68, HBA 7, HBD 3, PSA 114.05, QED 0.21
Compound (SMILES): CC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: XJIPWWGXFAAPFY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.42, ALogP 4.84, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CCC4)cc2)CC1
InChIKey: ACMMEMWMPLSEFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by (3-counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 3599 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.53, ALogP 1.96, HBA 8, HBD 2, PSA 105.2, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(CC(F)(F)F)c2c1CCCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
InChIKey: GISLRHMOZHRLQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by P-counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 662.76, ALogP 6.27, HBA 9, HBD 2, PSA 100.44, QED 0.22
Compound (SMILES): COc1cc(Br)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CCC2
InChIKey: LKNZPTUMINHREC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by P-counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.31, ALogP 2.98, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCCc1cnc(Nc3ccc(Br)cc3OC)nc1-2
InChIKey: IDEGLRBNYHMVQX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by P-counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.33, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.63