lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCO[C@@H](CN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1
InChIKey: JGWSJIGRNOITBJ-FYYLOGMGSA-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 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 515.62, ALogP 3.17, HBA 8, HBD 1, PSA 107.78, QED 0.4
Compound (SMILES): CC(C)[C@H]1CN(C[C@H](O)CO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: HVUMQCSYOZEBQM-PKOBYXMFSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.51, ALogP 1.8, HBA 8, HBD 3, PSA 135.77, QED 0.38
Compound (SMILES): CC(C)[C@H]1CN(C[C@@H](O)CO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: HVUMQCSYOZEBQM-IEBWSBKVSA-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 462.51, ALogP 1.8, HBA 8, HBD 3, PSA 135.77, QED 0.38
Compound (SMILES): CC(C)[C@H]1CN(C2CNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: VVULMYGFYVRDEG-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 443.52, ALogP 2.42, HBA 7, HBD 2, PSA 107.34, QED 0.49
Compound (SMILES): CCN1CC(N2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1
InChIKey: MJHYGPSNORQELQ-OAQYLSRUSA-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 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.57, ALogP 3.15, HBA 7, HBD 1, PSA 98.55, QED 0.46
Compound (SMILES): CC(C)[C@H]1CN(CC2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: GKJGGTPGIKIBKJ-JOCHJYFZSA-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 503.59, ALogP 3.59, HBA 7, HBD 2, PSA 107.34, QED 0.42
Compound (SMILES): CC(C)[C@H]1CN(CC2CCN(C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: UEXWYWBOKHJDMA-HSZRJFAPSA-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.61, ALogP 3.93, HBA 7, HBD 1, PSA 98.55, QED 0.42
Compound (SMILES): CCN1CCC(CN2CC(C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)c(F)c5)c4n3)C2=O)CC1
InChIKey: QMKVCZDJHJYTJZ-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 531.64, ALogP 4.32, HBA 7, HBD 1, PSA 98.55, QED 0.38
Compound (SMILES): Cc1cc(-c2nc[nH]n2)ccc1-c1cnn2ccc(N3C(=O)OC[C@@H]3C(C)C)nc12
InChIKey: HHJIPYQCCREESX-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.45, ALogP 3.47, HBA 7, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(Cl)c3)c2n1
InChIKey: ONDFQMVIYFILPC-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 423.86, ALogP 3.82, HBA 7, HBD 1, PSA 101.3, QED 0.54
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(CC(=O)O)n4)cc3)c2n1
InChIKey: NFQWJOROKCODKN-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.46, ALogP 2.72, HBA 9, HBD 1, PSA 127.74, QED 0.48
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(CCO)n4)cc3)c2n1
InChIKey: DTAHZBCATXYOCT-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.47, ALogP 2.63, HBA 9, HBD 1, PSA 110.67, QED 0.5
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4CCO)cc3)c2n1
InChIKey: AVFBWXOQOHKAKW-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 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.47, ALogP 2.63, HBA 9, HBD 1, PSA 110.67, QED 0.5
Compound (SMILES): CCN1CC(N2CC(C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)c(F)c5)c4n3)C2=O)C1
InChIKey: WPOULWQDICXWCJ-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 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.56, ALogP 3.29, HBA 7, HBD 1, PSA 98.55, QED 0.45
Compound (SMILES): O=C1OC[C@H](C2CCCCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: YFOCAFDTOIEYDR-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.48, ALogP 4.09, HBA 7, HBD 1, PSA 101.3, QED 0.52
Compound (SMILES): O=C1OC[C@H](C2CCCCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: CRWHTPKFVKQNPZ-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.47, ALogP 4.23, HBA 7, HBD 1, PSA 101.3, QED 0.5
Compound (SMILES): O=C1OC(C(F)(F)F)CN1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: ZUCLXKUMLDPMJO-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 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 415.34, ALogP 3.07, HBA 7, HBD 1, PSA 101.3, QED 0.55
Compound (SMILES): O=C1OC[C@H](c2ccccc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: NGTIZCMWZWTSIC-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 423.44, ALogP 3.88, HBA 7, HBD 1, PSA 101.3, QED 0.47
Compound (SMILES): O=C1O[C@@H]2CCC[C@@H]2N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: PSKPIIASZGHOLS-JKSUJKDBSA-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 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 387.4, ALogP 3.06, HBA 7, HBD 1, PSA 101.3, QED 0.58
Compound (SMILES): CC(C)[C@H]1CN(CCN2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: MJVCQDSSQMBZKS-JOCHJYFZSA-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 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 500.61, ALogP 2.35, HBA 8, HBD 2, PSA 110.58, QED 0.4
Compound (SMILES): CC(C)[C@H]1CN(CCN2CCN(C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: BKSAZOOKXIPCTM-HSZRJFAPSA-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 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.64, ALogP 2.7, HBA 8, HBD 1, PSA 101.79, QED 0.4
Compound (SMILES): CC(C)C[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: BVDJEMIIZRPYRJ-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.45, ALogP 3.55, HBA 7, HBD 1, PSA 101.3, QED 0.55
Compound (SMILES): O=C1OCC(c2ccccn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: OQKXINDYICGGAO-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 = 49.2 nM (pChEMBL 7.309999942779541)
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(F)c3)c2n1
InChIKey: MZIYCKOPUPWWPV-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 442.41, ALogP 3.41, HBA 8, HBD 1, PSA 114.19, QED 0.45
Compound (SMILES): O=C1OC[C@H](c2ccccc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: CZAOKRSKOLDSNJ-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.43, ALogP 4.02, HBA 7, HBD 1, PSA 101.3, QED 0.45
Compound (SMILES): CCC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: IGHVMJAKQZDMAP-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.41, ALogP 3.45, HBA 7, HBD 1, PSA 101.3, QED 0.54
Compound (SMILES): CC(C)[C@H]1CN(C[C@H]2CCCN2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LXQQKUPLQXPQBI-DYESRHJHSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.56, ALogP 3.34, HBA 7, HBD 2, PSA 107.34, QED 0.43
Compound (SMILES): CC(C)[C@H]1CN(C[C@H]2CCCN2C(C)C)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: BYTRASPVNYJDBT-HYBUGGRVSA-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 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.64, ALogP 4.46, HBA 7, HBD 1, PSA 98.55, QED 0.38
Compound (SMILES): CC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: XVTCJJHISYARRY-AWEZNQCLSA-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 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 375.39, ALogP 2.92, HBA 7, HBD 1, PSA 101.3, QED 0.59
Compound (SMILES): CCC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: LDVVRQJDCUKPGB-HNNXBMFYSA-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 389.42, ALogP 3.31, HBA 7, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): O=C1OC[C@H](Cc2ccccc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: BGJXMULJUXWUQQ-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 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.46, ALogP 3.75, HBA 7, HBD 1, PSA 101.3, QED 0.45
Compound (SMILES): CC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: BOONTNKAGPREEJ-LBPRGKRZSA-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 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 393.38, ALogP 3.06, HBA 7, HBD 1, PSA 101.3, QED 0.57
Compound (SMILES): O=C1OC[C@H](Cc2ccccc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: LNGUFEPEXOQNJH-KRWDZBQOSA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 455.45, ALogP 3.89, HBA 7, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): O=C1OC[C@H](CC2CC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: CIERNMVAMITJSJ-AWEZNQCLSA-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 419.42, ALogP 3.45, HBA 7, HBD 1, PSA 101.3, QED 0.53
Compound (SMILES): O=C1OC[C@H](C2CC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: JFKMSDFRYQAUJW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 405.39, ALogP 3.06, HBA 7, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): O=C1OC[C@H](C2CCOCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: MUQYFFFYFFYUAY-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 449.45, ALogP 3.07, HBA 8, HBD 1, PSA 110.53, QED 0.51
Compound (SMILES): O=C1OCC(C2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1
InChIKey: JIHAOSYIAOWWOZ-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 448.46, ALogP 2.65, HBA 8, HBD 2, PSA 113.33, QED 0.49