lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1cnc2cc(N3CCNCC3)ccc2n1
InChIKey: FXIKNSCTMYGHLW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 201.1M tris(2-carboxyethyl)phosphine) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer and pre-incubated with the compounds for 24 hours prior to addition of the substrate.The substrate tripeptide substrate 3 (synthesized in house) for each enzyme was equal to the Km as determined by a substrate titration curve. The enzyme and substrate concentrations used are given in Table 2. The substrates were diluted in assay buffer at 6x their final concentration with 0.3 uM sequencing grade trypsin (Sigma). The substrate/trypsin mix was added to the enzyme/compound mix, the plate was shaken for 60 seconds and placed into a Spectramax M5 microtiter plate.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.4, ALogP 2.01, HBA 6, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc2nc(N3CCNCC3)cnc2c1
InChIKey: IFCAKVWDUIGRRP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 201.1M tris(2-carboxyethyl)phosphine) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer and pre-incubated with the compounds for 24 hours prior to addition of the substrate.The substrate tripeptide substrate 3 (synthesized in house) for each enzyme was equal to the Km as determined by a substrate titration curve. The enzyme and substrate concentrations used are given in Table 2. The substrates were diluted in assay buffer at 6x their final concentration with 0.3 uM sequencing grade trypsin (Sigma). The substrate/trypsin mix was added to the enzyme/compound mix, the plate was shaken for 60 seconds and placed into a Spectramax M5 microtiter plate.
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 366.4, ALogP 2.01, HBA 6, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIKey: FUAQWBHPSCJJJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 201.1M tris(2-carboxyethyl)phosphine) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer and pre-incubated with the compounds for 24 hours prior to addition of the substrate.The substrate tripeptide substrate 3 (synthesized in house) for each enzyme was equal to the Km as determined by a substrate titration curve. The enzyme and substrate concentrations used are given in Table 2. The substrates were diluted in assay buffer at 6x their final concentration with 0.3 uM sequencing grade trypsin (Sigma). The substrate/trypsin mix was added to the enzyme/compound mix, the plate was shaken for 60 seconds and placed into a Spectramax M5 microtiter plate.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.41, ALogP 2.62, HBA 5, HBD 3, PSA 83.28, QED 0.62
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: VNNCASPPZKCWHC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 201.1M tris(2-carboxyethyl)phosphine) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer and pre-incubated with the compounds for 24 hours prior to addition of the substrate.The substrate tripeptide substrate 3 (synthesized in house) for each enzyme was equal to the Km as determined by a substrate titration curve. The enzyme and substrate concentrations used are given in Table 2. The substrates were diluted in assay buffer at 6x their final concentration with 0.3 uM sequencing grade trypsin (Sigma). The substrate/trypsin mix was added to the enzyme/compound mix, the plate was shaken for 60 seconds and placed into a Spectramax M5 microtiter plate.
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 365.41, ALogP 2.62, HBA 5, HBD 3, PSA 83.28, QED 0.62
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: IYQXEBRWRHSNBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.53, ALogP 5.05, HBA 3, HBD 3, PSA 84.22, QED 0.36
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: DHXDJNUJFVAVNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.5, ALogP 5.12, HBA 3, HBD 3, PSA 84.22, QED 0.38
Compound (SMILES): Cc1cc(Nc2nccc(-c3ncn(C)c3C)n2)cc2cc(C(=O)N(C)C)[nH]c12
InChIKey: OMHOXNDBSJMGSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.46, ALogP 3.42, HBA 6, HBD 2, PSA 91.73, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: GDMVHOGHBCWYNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.93, ALogP 3.14, HBA 7, HBD 2, PSA 94.97, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(N)=O)[nH]c12
InChIKey: OXAVCPXJNPCSHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 347.38, ALogP 2.51, HBA 6, HBD 3, PSA 114.51, QED 0.52
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)C)[nH]c12
InChIKey: RWDAHTIMPJFEIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.44, ALogP 3.11, HBA 6, HBD 2, PSA 91.73, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1
InChIKey: QMNKPHBCOVOXCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 395.85, ALogP 3.46, HBA 6, HBD 2, PSA 91.73, QED 0.55
Compound (SMILES): CNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(C)c2[nH]1
InChIKey: RPNPIKKCPDQYAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 361.41, ALogP 2.77, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(C3CC3)c2[nH]1
InChIKey: ROCQEWOLIOKMFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 401.47, ALogP 3.68, HBA 6, HBD 2, PSA 91.73, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Br)c2[nH]1
InChIKey: FNDKCOCIDMLHMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.31, ALogP 3.57, HBA 6, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): CNC(=O)CSc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)C)[nH]c12
InChIKey: HOSZKWFGMRDIKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 464.56, ALogP 2.64, HBA 8, HBD 3, PSA 120.83, QED 0.36
Compound (SMILES): CC(C)n1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1
InChIKey: ONFLRFHTUSMPPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 423.91, ALogP 4.5, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(SCc3cccs3)c2[nH]1
InChIKey: CSRLIDLJUCSNEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.63, ALogP 5.16, HBA 8, HBD 2, PSA 91.73, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(-c3cnn(C)c3)c2[nH]1
InChIKey: JNUCTSGRAQTLNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 441.5, ALogP 3.2, HBA 8, HBD 2, PSA 109.55, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C5CC5)cn4)n3)cc(Cl)c2[nH]1
InChIKey: AKNFWUNABMBUGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.89, ALogP 4.26, HBA 6, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): CC(C)Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1
InChIKey: OXBXFJOREPQRQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 437.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.94, ALogP 4.58, HBA 6, HBD 2, PSA 91.73, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(SCc3ccco3)c2[nH]1
InChIKey: NVUVVLZGTPLNMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.56, ALogP 4.69, HBA 8, HBD 2, PSA 104.87, QED 0.33
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(C(C)C)cn3)n2)cc2cc(C(=O)N(C)C)[nH]c12
InChIKey: ZGFYZYBHTUJVBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.49, ALogP 4.16, HBA 6, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(C4CC4)cn3)n2)cc2cc(C(=O)N(C)C)[nH]c12
InChIKey: DHOBQNLYZGNIOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 205.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 401.47, ALogP 3.91, HBA 6, HBD 2, PSA 91.73, QED 0.53
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(CC(C)C)cn3)n2)cc2cc(C(=O)N(C)C)[nH]c12
InChIKey: RESVMDRJKNQKSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 119.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.52, ALogP 4.23, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CC(C)Cn1c(C(=O)N(C)C)cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c21
InChIKey: NRHMVWKDCJYCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 347.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.96, ALogP 4.59, HBA 7, HBD 1, PSA 80.87, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2n1C
InChIKey: QFVXTVXJMNCCLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.88, ALogP 3.47, HBA 7, HBD 1, PSA 80.87, QED 0.56
Compound (SMILES): COCCn1c(C(=O)N(C)C)cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c21
InChIKey: YJGWVYZIKCVSAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 245.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.93, ALogP 3.58, HBA 8, HBD 1, PSA 90.1, QED 0.46
Compound (SMILES): CC(C)n1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIKey: RIRWJUZSPJFDQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 478.99, ALogP 4.19, HBA 7, HBD 2, PSA 94.97, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C6CC6)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: VWUUYTOEBFGBDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 476.97, ALogP 3.94, HBA 7, HBD 2, PSA 94.97, QED 0.45
Compound (SMILES): CC(C)Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIKey: XAVYPTGBOMSLBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 1% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 493.02, ALogP 4.26, HBA 7, HBD 2, PSA 94.97, QED 0.42
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCCNC5)cc4c3)n2)c1
InChIKey: YESJKGRSUIEPND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.93, ALogP 3.24, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@H]5[C@@H]6CNC[C@@H]65)cc4c3)n2)c1
InChIKey: UJPUTYBDFQDWAM-IKDJWVMYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 448.92, ALogP 2.7, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: DRQKPWQINICKLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.96, ALogP 3.58, HBA 7, HBD 3, PSA 103.76, QED 0.42
Compound (SMILES): Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCNCC5)cc4c3)n2)c1
InChIKey: PPIKRRVBHCOESH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 450.93, ALogP 3.24, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): CN1CCC(N(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1
InChIKey: CPRKBZLUHIVKGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase. Method:The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. All further dilutions of the substances were carried out with 7.5% DMSO.
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.99, ALogP 3.92, HBA 7, HBD 2, PSA 94.97, QED 0.45
Compound (SMILES): COCc1cccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIKey: QDKPTRGTFJLORC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 398.47, ALogP 4.11, HBA 6, HBD 0, PSA 60.37, QED 0.49
Compound (SMILES): COc1ncccc1-c1cnc(N2CCC(CO)CC2)nc1OC1CN(c2ccc3ccccc3n2)C1
InChIKey: RLMWPIZMMMUVAL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 498.59, ALogP 3.57, HBA 9, HBD 1, PSA 96.73, QED 0.41
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC[C@@H](Oc2nccnc2C2=CCOCC2)C1
InChIKey: OLCZFKAXJUDOBK-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.43, ALogP 2.45, HBA 6, HBD 1, PSA 93.23, QED 0.73
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOC2)c1
InChIKey: PYEMJJWRUPXOOG-NNJIEVJOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.52, ALogP 0.75, HBA 8, HBD 2, PSA 128.72, QED 0.48