lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4noc(C5CC5)c4C3)ncnn12
InChIKey: DPACQUUZKODHSM-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.406 nM (pChEMBL 9.390000343322754)
Descriptors: MW 366.43, ALogP 2.36, HBA 8, HBD 0, PSA 81.58, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(F)cc2Cl)c2c(N3CCc4nc(C5CC5)ncc4C3)ncnn12
InChIKey: QZJCVZCHEHLGQZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.89, ALogP 4.12, HBA 7, HBD 0, PSA 72.1, QED 0.48
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(C)c4C3)ncnn12
InChIKey: QBCXBKWIHPOTLC-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 339.4, ALogP 1.23, HBA 8, HBD 0, PSA 73.37, QED 0.7
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nc(C5CC5)oc4C3)ncnn12
InChIKey: CLIUTCNDBPIRQJ-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 366.43, ALogP 2.36, HBA 8, HBD 0, PSA 81.58, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nc(C)n2ncnc(N3CCc4c(c(C(C)C)nn4C)C3)c12
InChIKey: LPUBNFYIIAEFLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 401.52, ALogP 3.83, HBA 7, HBD 0, PSA 64.14, QED 0.52
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nn(C5CC5)cc4C3)ncnn12
InChIKey: VVBFRGXLQGJWRX-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 365.44, ALogP 2.03, HBA 8, HBD 0, PSA 73.37, QED 0.71
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4c(c(C5CC5)nn4C)C3)ncnn12
InChIKey: WNKHBWGVHGBSCB-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 379.47, ALogP 2.11, HBA 8, HBD 0, PSA 73.37, QED 0.69
Compound (SMILES): Cc1nc([C@H]2CCCO2)c2c(N3CCc4cnn(C)c4C3)ncnn12
InChIKey: VHJUKVHEYVODQD-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 339.4, ALogP 1.58, HBA 8, HBD 0, PSA 73.37, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ncnn3c(C)nc([C@H]4CCOC4)c13)CC2
InChIKey: RTEWOCSPWMDMSY-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 395.46, ALogP 2.52, HBA 8, HBD 0, PSA 74.01, QED 0.67
Compound (SMILES): COc1ccc2c(n1)CN(c1ncnn3c(C)nc([C@H]4CCOC4)c13)CC2
InChIKey: HTQLKDIBCSAMAJ-AWEZNQCLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 366.43, ALogP 1.9, HBA 8, HBD 0, PSA 77.67, QED 0.7
Compound (SMILES): COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: RTDCVLCTBQDLBW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 592.7, ALogP 6.83, HBA 7, HBD 3, PSA 119.4, QED 0.17
Compound (SMILES): COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: AVUUHIYJPTWYNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.67, ALogP 7.05, HBA 7, HBD 3, PSA 119.4, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ncccc23)n(-c2ccccc2)n1
InChIKey: BMJIPGXVDYVSGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 534.58, ALogP 5.72, HBA 7, HBD 4, PSA 142.61, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ncccc23)cc1
InChIKey: QGFOJZMDPXDGSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.61, ALogP 5.73, HBA 8, HBD 4, PSA 151.84, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cn1
InChIKey: QAKIGHBHPHZCJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 578.63, ALogP 5.74, HBA 9, HBD 3, PSA 140.98, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: IBHXVVYFEIGWLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 575.63, ALogP 6.4, HBA 8, HBD 3, PSA 136.05, QED 0.21
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: FJCORFQIRVXPCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 652.74, ALogP 5.44, HBA 9, HBD 4, PSA 172.99, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(Cl)cc2)n1
InChIKey: DAXMIVDYBBFSGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 580.05, ALogP 7.04, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C3CC3)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: KADWMAJVBHJWDX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.59, ALogP 6.28, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C3(C)CC3)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: IFLRTIBATNZOEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.61, ALogP 6.45, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: FPSYUXXLCHMFRU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.6, ALogP 6.53, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: PDQILYUWWBSUJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 623.7, ALogP 5.79, HBA 9, HBD 3, PSA 160.96, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: SSIFHFIRVJXKOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.49, ALogP 7.7, HBA 7, HBD 3, PSA 126.82, QED 0.18
Compound (SMILES): CSc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: BBDYTNGLQLQTOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 591.7, ALogP 7.11, HBA 8, HBD 3, PSA 126.82, QED 0.18
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: CWIGGHRHBFIADD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 563.62, ALogP 6.33, HBA 7, HBD 4, PSA 138.95, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
InChIKey: GRFBNEAPKLWFPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 577.65, ALogP 6.34, HBA 8, HBD 3, PSA 128.09, QED 0.21
Compound (SMILES): CCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OC)cc4)c4ccccc34)c21
InChIKey: HYEOMJSVLMONGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 591.67, ALogP 6.83, HBA 8, HBD 3, PSA 128.09, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C(C)C)c34)c3ccccc23)cc1
InChIKey: URQAXVPGUSETSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.7, ALogP 7.39, HBA 8, HBD 3, PSA 128.09, QED 0.17
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c(Cl)c2Cl)cc1
InChIKey: UUDAKQZBMTXFJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 596.48, ALogP 6.5, HBA 8, HBD 3, PSA 128.09, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ncnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: BMKJTSUIIWPPHM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 548.61, ALogP 6.03, HBA 7, HBD 4, PSA 142.61, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(O)cc2)n1
InChIKey: YEXAEGWRSZOFGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 561.6, ALogP 6.1, HBA 8, HBD 4, PSA 147.05, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(CO)cc2)n1
InChIKey: WHKSAKSSQHTIKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 575.63, ALogP 5.88, HBA 8, HBD 4, PSA 147.05, QED 0.19
Compound (SMILES): COc1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)ccc1CO
InChIKey: SXEJPJAKKSSHHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.66, ALogP 5.89, HBA 9, HBD 4, PSA 156.28, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c(Cl)c2Cl)n(-c2ccc(CO)cc2)n1
InChIKey: FEFIXEMJIYHFAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.46, ALogP 6.04, HBA 8, HBD 4, PSA 147.05, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(CO)nc2)n1
InChIKey: MIAZWLXBNITBFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.62, ALogP 5.28, HBA 9, HBD 4, PSA 159.94, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)s1
InChIKey: KIPZYDCBLYBUMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 565.66, ALogP 6.76, HBA 8, HBD 3, PSA 126.82, QED 0.21