lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2nc1-c1cc2nc(N3CCC[C@H]3CO)cc(N[C@@H]3CCCOC3)n2n1
InChIKey: OFRGMCXVRGHGMG-MSOLQXFVSA-N
Target: Phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: F1MPW5
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 459.55, ALogP 3.2, HBA 9, HBD 2, PSA 100.7, QED 0.47
Compound (SMILES): Cc1ccc2nc(C)c(-c3cc4nc(N5CC(O)C5)cc(NC5CCOCC5)n4n3)nc2c1
InChIKey: ISMFGXFEMKZKGQ-UHFFFAOYSA-N
Target: Phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: F1MPW5
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 445.53, ALogP 2.73, HBA 9, HBD 2, PSA 100.7, QED 0.49
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@H](F)C3)cc(N[C@H]3CC[C@@](C)(O)CC3)n2n1
InChIKey: FOHXAFIDDJBWDT-QSAFDGGLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 493.56, ALogP 4.44, HBA 8, HBD 2, PSA 91.47, QED 0.43
Compound (SMILES): CCCc1cnc(C)c(-c2cc3nc(N4CCCC4)cc(N(C)C4CCOCC4)n3n2)n1
InChIKey: DHOBNKHQYGUDJV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 435.58, ALogP 3.66, HBA 8, HBD 0, PSA 71.68, QED 0.58
Compound (SMILES): Cc1cn2nccc2nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1
InChIKey: YWSHSEWFCYUWFP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.49, ALogP 2.53, HBA 9, HBD 2, PSA 95.88, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2cc3nc(N4CCCC4)cc(NCC(C)(C)O)n3n2)nc1CC(C)C
InChIKey: SGRMTLFSTVHZBB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.59, ALogP 3.78, HBA 8, HBD 2, PSA 91.47, QED 0.58
Compound (SMILES): Cc1nc(C)c(C2CC2)nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1
InChIKey: HNTXYIPPVMBGKG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 421.55, ALogP 3.46, HBA 8, HBD 2, PSA 91.47, QED 0.63
Compound (SMILES): Cc1nc(C)c(C2CC2)nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1
InChIKey: PDBSUFZTMYZVEX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 433.56, ALogP 3.87, HBA 8, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(NC4CCOCC4)n3n1)CCCO2
InChIKey: HCGSDGOVQYHXBB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.53, ALogP 3.01, HBA 9, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(NCC(C)(C)O)n3n1)CCCO2
InChIKey: FRKZNVHJADFQAX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 423.52, ALogP 2.6, HBA 9, HBD 2, PSA 100.7, QED 0.65
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(N3CCCC3)nc3cc(-c4nc5c(nc4C)OCCC5)nn23)CC1
InChIKey: HZWBTEGPUSBPFS-IYARVYRRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.59, ALogP 3.79, HBA 9, HBD 1, PSA 89.7, QED 0.61
Compound (SMILES): Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(CC3CCOCC3)n2n1
InChIKey: GKTDYLIQEOSGRM-UHFFFAOYSA-N
Target: Phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: F1MPW5
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 428.54, ALogP 4.22, HBA 7, HBD 0, PSA 68.44, QED 0.48
Compound (SMILES): Cc1nc2ccncc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1
InChIKey: GHISHXQNZJEFMT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 430.52, ALogP 3.23, HBA 9, HBD 1, PSA 93.36, QED 0.53
Compound (SMILES): Cc1nc2cnccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1
InChIKey: OAGXNAXBTGEKIH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 430.52, ALogP 3.23, HBA 9, HBD 1, PSA 93.36, QED 0.53
Compound (SMILES): CC(NC(=O)c1sc(Cl)cc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: NCZZPAVJNDIVAY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.34, ALogP 5.83, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): CC(NC(=O)c1sc(Cl)cc1Cc1cccc(Cl)c1)c1ccc(-c2nn[nH]n2)cc1
InChIKey: PYWZJCKVQWUVPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.37, ALogP 5.32, HBA 5, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): C[C@H](NC(=O)c1csc(Br)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: RZBIFXATYGZAHD-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.8, ALogP 5.94, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1c(Br)sc(Br)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: KMCFCSKMVIRYBI-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 557.69, ALogP 6.71, HBA 3, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): COC(=O)c1ccc([C@H](C)NC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: SMQMCNFEOUIGIM-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.82, ALogP 6.58, HBA 4, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(OC1CCCCO1)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: UUZOSJJYPGRLFD-YGXOJQJDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 568.91, ALogP 7.53, HBA 5, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(O)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YJEXRJWDVWQMEX-YOZOHBORSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 484.79, ALogP 5.98, HBA 4, HBD 3, PSA 86.63, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1C(=O)c1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: WUZXHEDPFNIOGV-JTQLQIEISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 482.77, ALogP 6.13, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)NS(C)(=O)=O)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: LRAMPOFRCGKEAQ-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 538.61, ALogP 5.15, HBA 5, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: ZAILXIKGMGZJPJ-SFHVURJKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 600.68, ALogP 6.58, HBA 5, HBD 2, PSA 92.34, QED 0.24
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: ASHWHAHRKQFQAR-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.34, ALogP 6.85, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): Cc1sc(C)c(C(=O)NCc2ccc(C(=O)O)c(Cl)c2)c1Cc1cccc(Cl)c1
InChIKey: QDIPFKFTXNOJCG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.37, ALogP 5.89, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(-c4nn[nH]n4)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: CIEAOSWNZSOPSF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding Assay: Transfected HEK 293(ebna) cells are maintained in culture, harvested and membranes are prepared by differential centrifugation, following lysis of the cells in the presence of protease inhibitors, for use in receptor binding assays. Prostanoid receptor binding assays (for DPI, DP2 (CRTH2), EPl, EP2, EP3-III, EP4, FP, IP, and TP) are performed in 10 mM MES/KOH (pH 6.0) (EPs, FP and TP) or 10 mM HEPES/KOH (pH 7.4) (DPs and IP), containing 1 mM EDTA, 2.5-30 mM divalent cation and the appropriate radioligand. Synthetic compounds are added in dimethylsulfoxide which is kept constant at 1 % (v/v) in all incubations. The reaction is initiated by addition of membrane protein. Non-specific binding is determined in the presence of 10 uM of the corresponding non-radioactive prostanoid . Incubations are conducted for 60-90 min at room temperature or 30 0C and terminated by rapid filtration. Specific binding is calculated by subtracting non specific binding from total binding.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 497.55, ALogP 5.57, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): C[C@@H](Oc1nc(-c2ccc(OC(F)(F)F)c(F)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: MMZWQGKOXSRBCJ-DGCLKSJQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 435.38, ALogP 4.24, HBA 5, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): C[C@@H](Oc1nc(-c2cc(F)c(Cl)c(F)c2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: IFABPGCDRMSXLB-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 403.82, ALogP 4.13, HBA 4, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): C[C@@H](Oc1nc(-c2ccc(C(F)(F)F)nc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: CBHSFFFACDABJE-DGCLKSJQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 402.38, ALogP 3.61, HBA 5, HBD 1, PSA 77, QED 0.72
Compound (SMILES): COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1OC(F)(F)F
InChIKey: IWADCUQKACLNKJ-TZMCWYRMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: GSK Kinase Assay: Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) in 50 mM Tris (pH7.5); 150 mM NaCl; 0.1 mM EGTA, 270 mM Succrose, 0.1% β-mercaptoethanol, 1 mM benzamidine, 0.2 mM PMSF; sequence see below). The enzyme is diluted to 3.56 μM (168 μg/ml) in enzyme dilution buffer and 6 μl aliquots are stored at −80° C.The activity of GSK3 kinase protein is measured using the Z′-LYTETM assay technology from Invitrogen (# PV3324).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.41, ALogP 4.11, HBA 6, HBD 1, PSA 82.57, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc1C(F)(F)F
InChIKey: OFOBHFGHFTXRSZ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.39, ALogP 3.84, HBA 5, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc(Cl)c1OC
InChIKey: IXMPLEQRCXZJSC-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.86, ALogP 3.48, HBA 6, HBD 1, PSA 82.57, QED 0.67
Compound (SMILES): COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(Cl)c1OC
InChIKey: UFQSFAPJFQMKBM-TZMCWYRMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.89, ALogP 3.87, HBA 6, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(OC)c1Cl
InChIKey: WSJVSJFIHUYMFY-TZMCWYRMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.89, ALogP 3.87, HBA 6, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): COc1cc(-c2cc3c(ccc[n+]3[O-])c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(Cl)c1OC
InChIKey: SCZTVVJTXMDMGY-TZMCWYRMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.89, ALogP 3.11, HBA 6, HBD 1, PSA 96.62, QED 0.46
Compound (SMILES): COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCS(=O)(=O)CC1
InChIKey: HXOQXFCONGPGSC-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Glo Luminescence 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 MgCI2;5 mM MnCI2; 50 mM KCI; 0.2% BSA; 0.01 % CHAPS; 100 uM Na3V04; 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.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.57, ALogP 2.78, HBA 8, HBD 1, PSA 116.71, QED 0.53