lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1CC1CN/C(=N\Oc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(C(=O)O)c(N)c2)C1=O
InChIKey: KUYKMZIMKKACNH-NNJIEVJOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.02, ALogP 4.36, HBA 7, HBD 4, PSA 155.58, QED 0.22
Compound (SMILES): COc1ccc(Cl)cc1CC1CN/C(=N\Oc2ccccn2)CN(C(=O)N[C@H](C)c2ccc(C(=O)O)c(N)c2)C1=O
InChIKey: SHYAXKCMEVSANP-VTBWFHPJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 581.03, ALogP 3.48, HBA 8, HBD 4, PSA 168.47, QED 0.23
Compound (SMILES): CCC[C@@H](NC(=O)N1C/C(=N/OC)N(C)CC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: IPUGCSWYOLAVOE-LJVDJLKTSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.05, ALogP 3.77, HBA 7, HBD 3, PSA 146.79, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/Oc2ccccc2)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)s1
InChIKey: QZOIIYRRFFWCBZ-BDPMCISCSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory Assay: The inhibitory activity of the compounds of the present invention for recombinant human chymase was measured by the method of Pasztor et al. (Pasztor et al., Acta. Biol. Hung. 42: 285-95, 1991). That is, recombinant human chymase was diluted to an appropriate concentration by a 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution, and 0.01% (v/v) Triton X-100 to obtain an enzyme solution. A 10 mM dimethyl sulfoxide (hereinafter referred to as DMSO) solution of Suc-Ala-Ala-Pro-Phe-MCA (Peptide Institute) was diluted 20-fold at the time of use by 50 mM tris-hydrochloride buffer (pH 7.5), 1M sodium chloride solution and 0.01% (v/v) Triton X-100 to obtain the substrate solution. 75 ul of the enzyme solution was mixed with 5 ul of the test compound in a DMSO solution, and incubated for 10 minutes. Then 20 ul of the substrate solution was added to the mixture and reacted for a further 10 minutes at room temperature.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 585.08, ALogP 4.95, HBA 7, HBD 3, PSA 129.56, QED 0.3
Compound (SMILES): CC(C)[C@H]1CNC(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: DDHUEPOQKPZMNO-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 387.45, ALogP 3.34, HBA 5, HBD 2, PSA 91.21, QED 0.56
Compound (SMILES): CC(C)[C@H]1CN(CCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: HIUFWUFJGXYWGE-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 431.5, ALogP 3.05, HBA 6, HBD 2, PSA 102.65, QED 0.49
Compound (SMILES): CC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: HXEFODVSWFNXBR-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 445.53, ALogP 3.44, HBA 6, HBD 2, PSA 102.65, QED 0.45
Compound (SMILES): COCCN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5ncc[nH]5)cc4)c3n2)C1=O
InChIKey: MGAZHENDYJUEIY-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.53, ALogP 3.7, HBA 6, HBD 1, PSA 91.65, QED 0.47
Compound (SMILES): O=C1N[C@@H]2CCCC[C@@H]2N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: UEUXCIYTZGXEMG-MSOLQXFVSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.46, ALogP 3.63, HBA 5, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): O=C1N[C@H]2CCCC[C@@H]2N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: UEUXCIYTZGXEMG-ROUUACIJSA-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 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 399.46, ALogP 3.63, HBA 5, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): CC(C)[C@H]1CN(C[C@H](O)CO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: RBXJMCIZNKMHJM-AZUAARDMSA-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 461.53, ALogP 2.41, HBA 7, HBD 3, PSA 122.88, QED 0.39
Compound (SMILES): CC(C)[C@H]1CN(CC2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: SJFCAGJMSULNTG-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 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 484.61, ALogP 4.05, HBA 6, HBD 2, PSA 94.45, QED 0.43
Compound (SMILES): CC(C)[C@H]1CN(CC2CCN(C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIKey: SZNUOZMNCMRVHX-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 498.64, ALogP 4.39, HBA 6, HBD 1, PSA 85.66, QED 0.43
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3Cl)c2n1
InChIKey: LJHLHUOJEIXADF-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 = 48.2 nM (pChEMBL 7.320000171661377)
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(-c4nc[nH]n4)cc3F)c2n1
InChIKey: OBXCKJRVOMLOEB-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 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 407.41, ALogP 3.3, HBA 7, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): CC(C)[C@H]1CN(CCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: KRLGIZUJWLSHPV-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.49, ALogP 2.44, HBA 7, HBD 2, PSA 115.54, QED 0.48
Compound (SMILES): CC(C)[C@H]1CNC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: ZVKWJZKYAOIRIY-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 388.44, ALogP 2.74, HBA 6, HBD 2, PSA 104.1, QED 0.56
Compound (SMILES): CC(C)[C@H]1CN(C)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: LTFBPGRYLZBODW-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 402.46, ALogP 3.08, HBA 6, HBD 1, PSA 95.31, QED 0.57
Compound (SMILES): CC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: HWOVELPBGMINRA-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 446.52, ALogP 2.83, HBA 7, HBD 2, PSA 115.54, QED 0.45
Compound (SMILES): CC(C)[C@H]1CN(CCN2CCCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: OXSGOALPUIAICT-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 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.6, ALogP 3.54, HBA 7, HBD 1, PSA 98.55, QED 0.43
Compound (SMILES): CC(C)[C@H]1CN(CCN2CC[C@@H](F)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: JVDHMSDDQNCCGD-IFMALSPDSA-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 503.59, ALogP 3.49, HBA 7, HBD 1, PSA 98.55, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(CCN2CC[C@H](F)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: JVDHMSDDQNCCGD-RBBKRZOGSA-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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 503.59, ALogP 3.49, HBA 7, HBD 1, PSA 98.55, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(CCN2CC[C@@H](O)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: YPIMOFNDTKQDDI-IFMALSPDSA-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.6, ALogP 2.51, HBA 8, HBD 2, PSA 118.78, QED 0.4
Compound (SMILES): CO[C@@H]1CCN(CCN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1
InChIKey: VIDOEIAXPHMMCG-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.62, ALogP 3.17, HBA 8, HBD 1, PSA 107.78, QED 0.38
Compound (SMILES): CC(C)[C@H]1CN(CCN2CCOCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: YOKDUZZFACVWPI-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 501.6, ALogP 2.78, HBA 8, HBD 1, PSA 107.78, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(CCN2CC3CCC(C2)O3)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: CPSZECVSNYLOOP-UBVWURDFSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 527.63, ALogP 3.31, HBA 8, HBD 1, PSA 107.78, QED 0.39
Compound (SMILES): CC(C)[C@H]1CN(CCN2CCNC(=O)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: MNFPRIXQCCUFEB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.59, ALogP 1.88, HBA 8, HBD 2, PSA 127.65, QED 0.39
Compound (SMILES): COCCOCCN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)C1=O
InChIKey: SEKGCYCIHZJURH-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 490.57, ALogP 3.11, HBA 8, HBD 1, PSA 113.77, QED 0.34
Compound (SMILES): CC(C)[C@H]1CN(CC2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: NLUMWEZYBDZHHN-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 485.6, ALogP 3.45, HBA 7, HBD 2, PSA 107.34, QED 0.43
Compound (SMILES): CC(C)[C@H]1CN(CCC2CCCNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: PTYJSPBVVPEUHH-LEQGEALCSA-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 499.62, ALogP 3.84, HBA 7, HBD 2, PSA 107.34, QED 0.4
Compound (SMILES): CC(C)[C@H]1CN(CCC2CCCN(C)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: MCIZKSLGJKZUHM-PIFIWZBESA-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 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 513.65, ALogP 4.18, HBA 7, HBD 1, PSA 98.55, QED 0.4
Compound (SMILES): CC(C)[C@H]1CN(C[C@@H]2COCCN2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: UYADVPGQFTYYJR-TZIWHRDSSA-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 487.57, ALogP 2.44, HBA 8, HBD 2, PSA 116.57, QED 0.43
Compound (SMILES): CC(C)[C@H]1CN(C2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: AEQJSXYZDSSECD-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 471.57, ALogP 3.2, HBA 7, HBD 2, PSA 107.34, QED 0.46
Compound (SMILES): CCN1CCC(N2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)CC1
InChIKey: CWSCECKBVHRWOE-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 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.62, ALogP 3.93, HBA 7, HBD 1, PSA 98.55, QED 0.43
Compound (SMILES): CC(C)[C@H]1CN(C[C@H]2CCCN2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: VEECXPFEYWIJFE-TZIWHRDSSA-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 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.57, ALogP 3.2, HBA 7, HBD 2, PSA 107.34, QED 0.45
Compound (SMILES): CCN1CCC[C@@H]1CN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)C1=O
InChIKey: FEAXEBOMDQBIGN-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 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.62, ALogP 3.93, HBA 7, HBD 1, PSA 98.55, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(C[C@H]2CNCCO2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
InChIKey: YATAXXPIEGFCGF-TZIWHRDSSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.57, ALogP 2.44, HBA 8, HBD 2, PSA 116.57, QED 0.43