lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC[C@H](c2cccnc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: FYZKZVYFSRDJIT-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.41, ALogP 3.41, HBA 8, HBD 1, PSA 114.19, QED 0.45
Compound (SMILES): Cc1csc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)n1
InChIKey: NOMZVGMIXIFIFB-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.47, ALogP 3.78, HBA 9, HBD 1, PSA 114.19, QED 0.43
Compound (SMILES): Cc1csc([C@@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)n1
InChIKey: NOMZVGMIXIFIFB-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.47, ALogP 3.78, HBA 9, HBD 1, PSA 114.19, QED 0.43
Compound (SMILES): Cc1cccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)n1
InChIKey: LTHPGSCEYKYMOJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.44, ALogP 3.72, HBA 8, HBD 1, PSA 114.19, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cn1
InChIKey: GVKNRMRXEWKCGC-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 456.44, ALogP 3.72, HBA 8, HBD 1, PSA 114.19, QED 0.44
Compound (SMILES): Cc1ccc([C@@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cn1
InChIKey: GVKNRMRXEWKCGC-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.44, ALogP 3.72, HBA 8, HBD 1, PSA 114.19, QED 0.44
Compound (SMILES): Cc1nc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cs1
InChIKey: JPQWVJNFWVVXHS-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.47, ALogP 3.78, HBA 9, HBD 1, PSA 114.19, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(-c3cnn4ccc(N5C(=O)OC[C@@H]5c5ccc(F)cc5)nc34)cc2)n[nH]1
InChIKey: PITKTVIHKMTBCS-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.45, ALogP 4.33, HBA 7, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): O=C1O[C@@H]2CCCC[C@@H]2N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: WAYHIHTYOIXEBO-DLBZAZTESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 401.43, ALogP 3.45, HBA 7, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): O=C1O[C@@H]2CCCC[C@@H]2N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: VVYZBAVGXNXTBW-DLBZAZTESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.42, ALogP 3.59, HBA 7, HBD 1, PSA 101.3, QED 0.54
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3cc(F)c(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: GZMUQAXZNDJYPV-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.4, ALogP 3.44, HBA 7, HBD 1, PSA 101.3, QED 0.54
Compound (SMILES): O=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: CXZGGZUXXFAHRJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.87, ALogP 4.67, HBA 7, HBD 1, PSA 101.3, QED 0.41
Compound (SMILES): O=C1OC[C@H](c2ccc(F)c(Cl)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LGCITXMNOQGKAN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 493.86, ALogP 4.81, HBA 7, HBD 1, PSA 101.3, QED 0.39
Compound (SMILES): O=C1OC[C@H](C2CCCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: GRRZMVZZCFJGER-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.45, ALogP 3.84, HBA 7, HBD 1, PSA 101.3, QED 0.52
Compound (SMILES): O=C1OC[C@@H](c2ccc(Cl)cc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: OBEVQYPXOIIRRT-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 475.87, ALogP 4.67, HBA 7, HBD 1, PSA 101.3, QED 0.41
Compound (SMILES): O=C1OC[C@@H](c2ccc(F)cc2F)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: FSCVJOUWPFHBRC-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.41, ALogP 4.3, HBA 7, HBD 1, PSA 101.3, QED 0.41
Compound (SMILES): O=C1OC[C@@H](c2ccc(F)c(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: PSUNWODMIYVULL-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): O=C1OC[C@@H](c2ccc(F)c(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LVADTYNTZVNOTH-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.41, ALogP 4.3, HBA 7, HBD 1, PSA 101.3, QED 0.41
Compound (SMILES): C[C@]1(c2ccccc2)COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: DQPPUAJBGMMEAY-XMMPIXPASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 437.46, ALogP 4.05, HBA 7, HBD 1, PSA 101.3, QED 0.46
Compound (SMILES): O=C1OC[C@H](c2ccc(F)c(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LVADTYNTZVNOTH-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 477.41, ALogP 4.3, HBA 7, HBD 1, PSA 101.3, QED 0.41
Compound (SMILES): O=C1OCC(c2ccccc2N2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: RAHIXUIEMWVASX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 525.55, ALogP 3.43, HBA 9, HBD 2, PSA 116.57, QED 0.36
Compound (SMILES): O=C1OC[C@H](c2ccc(F)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: CYVOZBOWLWUVSD-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 460.4, ALogP 3.55, HBA 8, HBD 1, PSA 114.19, QED 0.44
Compound (SMILES): O=C1OC[C@H](c2ccccn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: OQKXINDYICGGAO-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.42, ALogP 3.27, HBA 8, HBD 1, PSA 114.19, QED 0.47
Compound (SMILES): O=C1OC[C@@H](c2ccccn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: OQKXINDYICGGAO-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.42, ALogP 3.27, HBA 8, HBD 1, PSA 114.19, QED 0.47
Compound (SMILES): O=C1OCC(c2ccccn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(Cl)c3)c2n1
InChIKey: MISUOYDFJIQDCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.87, ALogP 3.93, HBA 8, HBD 1, PSA 114.19, QED 0.43
Compound (SMILES): O=C1OC[C@H](c2ccc(F)cc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LGGGGYCAUORKLE-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 459.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): O=C1OC[C@H](c2ccc(F)cc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: YLQTTYPTOSGNDO-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.43, ALogP 4.02, HBA 7, HBD 1, PSA 101.3, QED 0.45
Compound (SMILES): O=C1OC[C@H](c2ccccc2F)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LQVBWOWJRUSURM-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): O=C1OC[C@H](c2ccc(C(F)(F)F)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: PLPOSXSEIXOAPH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 510.41, ALogP 4.43, HBA 8, HBD 1, PSA 114.19, QED 0.36
Compound (SMILES): O=C1OC[C@H](c2cccc(F)c2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: WMMLKKGPJOYBMU-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): O=C1OC[C@H](c2ccc(F)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: XFKYLRMOYBXHIP-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.41, ALogP 3.41, HBA 8, HBD 1, PSA 114.19, QED 0.45
Compound (SMILES): O=C1OC[C@H](c2ccc(Cl)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: XHEWIFYHLLSPMU-GOSISDBHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.86, ALogP 4.07, HBA 8, HBD 1, PSA 114.19, QED 0.42
Compound (SMILES): Cc1ccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)nc1
InChIKey: NICNFSMAEZFMOR-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 456.44, ALogP 3.72, HBA 8, HBD 1, PSA 114.19, QED 0.44
Compound (SMILES): O=C1OC[C@@H](c2ccc(F)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: CYVOZBOWLWUVSD-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 460.4, ALogP 3.55, HBA 8, HBD 1, PSA 114.19, QED 0.44
Compound (SMILES): COc1ccccc1[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: GTOZAUGJELFXHT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.45, ALogP 4.03, HBA 8, HBD 1, PSA 110.53, QED 0.41
Compound (SMILES): COc1ccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cc1
InChIKey: GQMAPOCSBBLDBA-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 471.45, ALogP 4.03, HBA 8, HBD 1, PSA 110.53, QED 0.41
Compound (SMILES): CCOC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: PKYHQCQQUCBAKQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Assay: The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA.
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.41, ALogP 2.68, HBA 8, HBD 1, PSA 110.53, QED 0.51