lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)c(F)c(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MVMFNMZLRJXPHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 590.74, ALogP 4.87, HBA 6, HBD 2, PSA 86.9, QED 0.37
Compound (SMILES): CCN(c1cc(-c2cn(C)cn2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: OIMQUIXLTMERHX-RQNOJGIXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 9.94 nM (pChEMBL 8)
Descriptors: MW 518.71, ALogP 4.33, HBA 6, HBD 2, PSA 86.26, QED 0.46
Compound (SMILES): CCN(c1cc(-c2ccc(C(=O)N3CCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: SBAQKAFXTIZCOI-WXUXXXNLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 597.8, ALogP 5.44, HBA 5, HBD 2, PSA 88.75, QED 0.34
Compound (SMILES): CCN(c1cc(-c2ccc(C(=O)NCCCO)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: LPHBHYGFGVLDSX-WXUXXXNLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 615.82, ALogP 4.71, HBA 6, HBD 4, PSA 117.77, QED 0.22
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIKey: KAQCDEYIHYEDMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 600.81, ALogP 4.69, HBA 7, HBD 2, PSA 93.8, QED 0.35
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCNCC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIKey: SMGSYCJYJLHFGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 586.78, ALogP 4.35, HBA 7, HBD 3, PSA 102.59, QED 0.32
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NVAZSNXAXUCTPW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 586.78, ALogP 4.52, HBA 7, HBD 3, PSA 102.59, QED 0.34
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BCLJVHXAENFRKY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 600.81, ALogP 4.86, HBA 7, HBD 2, PSA 93.8, QED 0.36
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: VNNXYSBSKGMYDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 683.94, ALogP 5.33, HBA 8, HBD 2, PSA 97.04, QED 0.3
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIKey: NWQWVNMSRQPVFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 683.94, ALogP 5.16, HBA 8, HBD 2, PSA 97.04, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: PJZOYUZRSBEHFT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 15.59 nM (pChEMBL 7.809999942779541)
Descriptors: MW 601.79, ALogP 4.94, HBA 7, HBD 2, PSA 99.79, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(CN3CCOCC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIKey: VMJGSRBSELPABP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 601.79, ALogP 4.77, HBA 7, HBD 2, PSA 99.79, QED 0.33
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCC(N(C)C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CERILJADCPYPFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 600.81, ALogP 4.83, HBA 7, HBD 2, PSA 93.8, QED 0.36
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCC(N(C)C)CC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RMZUMPMWMNRRJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 628.86, ALogP 5.64, HBA 7, HBD 2, PSA 93.8, QED 0.3
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCC(N(C)C)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIKey: BLNOPNCRRSAGEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 628.86, ALogP 5.47, HBA 7, HBD 2, PSA 93.8, QED 0.29
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: SMGHDJWIUXHKDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 471.99, ALogP 4.01, HBA 5, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: DIISSPHMVLBFBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.54, ALogP 3.49, HBA 5, HBD 1, PSA 75.35, QED 0.61
Compound (SMILES): CNc1ccc(C#Cc2c(-c3ccc(S(C)(=O)=O)cc3)ccnc2C)cn1
InChIKey: LCVDFKDYWNKZHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.47, ALogP 3.3, HBA 5, HBD 1, PSA 71.95, QED 0.71
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: VAAGJGALPQTEJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.5, ALogP 2.96, HBA 5, HBD 1, PSA 75.35, QED 0.63
Compound (SMILES): Cc1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2)ccn1
InChIKey: YIAPDELYRSBCAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.37, ALogP 3.14, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: HKIKAPUSHMSFGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.59, ALogP 4.27, HBA 5, HBD 1, PSA 75.35, QED 0.56
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: SBNOKNQLVTVDBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.91, ALogP 4.32, HBA 4, HBD 1, PSA 72.11, QED 0.63
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: NAFPJUFJTXKBOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.95, ALogP 3.48, HBA 5, HBD 1, PSA 75.35, QED 0.61
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZUAXILWGCPMODF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.05, ALogP 4.79, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: UDIUKSLSDVCBFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: HTS Assay: The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a GST fusion expressed in baculoviral system was purchased from BPS Bioscience (San Diego, Calif.). The GSK3beta peptide substrate was from American Peptide (Sunnyvale, Calif.; Cat 311153). 1 L/well of CABPE (22.5 nM GSK3beta , 8 uM peptide in AB buffer (12.5 mM DTT, 0.25 mg/mL BSA, 0.5 unit/mL Heparin)), 0.5 L/well of 125 uM of ATP, and 1 L/well of positive control 50 uM of GW8510 (positive control) or AB (DMSO only neutral control) in respective wells according to plate design using BioRAPTR (Beckman, Brea, Calif.). Reactions were incubated at room temperature for 60 minutes. 2.5 uL/well of ADP-Glo (Promega, V9103) was added with BioRAPTR, and incubated at room temperature for 40 minutes followed by addition of 5 uL/well of ADP-Glo detection reagent (Promega, V9103) with Combi nL (Thermo, Waltham, Mass.).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.91, ALogP 3.56, HBA 5, HBD 1, PSA 81.34, QED 0.63
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N(C)C)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: MNHCYTKOZZNQIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: HTS Assay: The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a GST fusion expressed in baculoviral system was purchased from BPS Bioscience (San Diego, Calif.). The GSK3beta peptide substrate was from American Peptide (Sunnyvale, Calif.; Cat 311153). 1 L/well of CABPE (22.5 nM GSK3beta , 8 uM peptide in AB buffer (12.5 mM DTT, 0.25 mg/mL BSA, 0.5 unit/mL Heparin)), 0.5 L/well of 125 uM of ATP, and 1 L/well of positive control 50 uM of GW8510 (positive control) or AB (DMSO only neutral control) in respective wells according to plate design using BioRAPTR (Beckman, Brea, Calif.). Reactions were incubated at room temperature for 60 minutes. 2.5 uL/well of ADP-Glo (Promega, V9103) was added with BioRAPTR, and incubated at room temperature for 40 minutes followed by addition of 5 uL/well of ADP-Glo detection reagent (Promega, V9103) with Combi nL (Thermo, Waltham, Mass.).
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 390.87, ALogP 3.79, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): CCc1nccc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIKey: QJEKXKVLFHWWRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.47, ALogP 3.09, HBA 5, HBD 1, PSA 85.94, QED 0.71
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: PMENHBJIXSWFTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.55, ALogP 3.35, HBA 5, HBD 1, PSA 75.35, QED 0.64
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1
InChIKey: XIMXXYLPAYTZQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.43, ALogP 3.14, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: AITCUHKCFNGKEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.47, ALogP 2.91, HBA 5, HBD 1, PSA 81.34, QED 0.67
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: SAXVCJYUFFLVRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.51, ALogP 2.82, HBA 5, HBD 1, PSA 75.35, QED 0.66
Compound (SMILES): CCc1nccc(-c2ccnc(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: UENMMAKSOUAVRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.39, ALogP 3.39, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): CCc1nccc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: AKWRAOIQSKZBBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.87, ALogP 3.7, HBA 4, HBD 2, PSA 80.9, QED 0.67
Compound (SMILES): CCc1nccc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1
InChIKey: ZBEZHJQPBNCKCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 366.47, ALogP 4.49, HBA 4, HBD 1, PSA 75.59, QED 0.69
Compound (SMILES): CCc1cc(-c2ccnc(CC)c2C#Cc2ccc(N)nc2)ccn1
InChIKey: CRWXEUMQZKSXMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.69, QED 0.75
Compound (SMILES): CCc1nccc(-c2cc(C)nc(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: CQIRKNINNDPMOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.42, ALogP 3.7, HBA 4, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): CCc1nccc(-c2ccc(C3CC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: CAPXNGOMENAWSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: TR-FRET Assay: Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.43, ALogP 3.96, HBA 4, HBD 1, PSA 64.69, QED 0.73