lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)n2)ccc1OC1CCOCC1
InChIKey: HYKUTXSZGOOHPE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.51, ALogP 3.41, HBA 10, HBD 1, PSA 115.7, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)F)c3)n2)ccc1OC1CCOCC1
InChIKey: XBFXJAXJSWLRPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.43, ALogP 3.78, HBA 8, HBD 1, PSA 97.88, QED 0.61
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)n2)ccc1OC1CCOCC1
InChIKey: WRMHBKKOYNOLHH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.58, ALogP 3.9, HBA 9, HBD 2, PSA 109.91, QED 0.51
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cncc(-c4cccnc4)c3)c2)ccc1OC1CCOCC1
InChIKey: HDOTZQLJXWSXIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.51, ALogP 5.38, HBA 7, HBD 1, PSA 92.95, QED 0.42
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: PWAFPCCSKIOXHE-MQMHXKEQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.53, ALogP 2, HBA 8, HBD 4, PSA 147.3, QED 0.52
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1N[C@H]1CC[C@](C)(O)CC1
InChIKey: KUKVPUVFVIDHDC-KIFPSNHUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 447.56, ALogP 2.39, HBA 8, HBD 4, PSA 147.3, QED 0.51
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: FMSDACLHKRTMHM-JKIUYZKVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.75, ALogP 2.82, HBA 10, HBD 4, PSA 132.11, QED 0.36
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: LVUGQRCDFBJDSM-UAPYVXQJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 453.59, ALogP 2.35, HBA 8, HBD 4, PSA 119.64, QED 0.5
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3cnn(C)c3c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: FXGUUNXTWGWEDY-CTYIDZIISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.49, ALogP 2.48, HBA 8, HBD 4, PSA 130.98, QED 0.49
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: WUHUVNHISHTUAK-JKIUYZKVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 566.75, ALogP 2.82, HBA 10, HBD 4, PSA 132.11, QED 0.36
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: WUCIBPAIMOTSLD-SAIGFBBZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 536.73, ALogP 2.81, HBA 9, HBD 4, PSA 122.88, QED 0.4
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: OOOXNNNPLZYIIU-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Example 5. Test Example 5: A partial protein of only a kinase domain of RET protein was purchased from Carna Biosciences Inc., Japan. The phosphorylation activity toward a peptide substrate was investigated using an EZ reader (Caliper). Test compounds were each mixed with a protein solution to give 8 final concentrations from 100 nM to 0.03 nM, followed by addition of a mixed liquid of ATP and substrate peptide (Caliper) and reaction for 30 minutes. The ATP concentration used was 100 ÂµM. A reaction liquid which contained protein but no test compound (in which the solvent DMSO alone was added at 0.8% in place of the test compound) was prepared, followed by reaction in the same manner with or without ATP addition.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 467.62, ALogP 2.91, HBA 8, HBD 4, PSA 119.64, QED 0.49
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: YEWXACJNSFHURH-JCNLHEQBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 521.59, ALogP 3.37, HBA 8, HBD 4, PSA 119.64, QED 0.44
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(OC)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: NLUFJOOZRRYLPY-SAABIXHNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 483.62, ALogP 2.36, HBA 9, HBD 4, PSA 128.87, QED 0.45
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCOCC3)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: LKSPXSZZFKCVIH-SAABIXHNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.55, ALogP 2.43, HBA 8, HBD 4, PSA 125.63, QED 0.52
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: LMAXJYJLXCUPQY-XYWHTSSQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 604.72, ALogP 3.83, HBA 9, HBD 4, PSA 122.88, QED 0.36
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: AUNRSLVYZRNBRS-UAPYVXQJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 467.62, ALogP 2.66, HBA 8, HBD 4, PSA 119.64, QED 0.49
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: JLOQMBZJKVIEAJ-SAIGFBBZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 550.75, ALogP 3.12, HBA 9, HBD 4, PSA 122.88, QED 0.39
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(C3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: UMIDCBQSQODODG-MXVIHJGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 452.6, ALogP 3.41, HBA 7, HBD 4, PSA 116.4, QED 0.51
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: VZEVMDYENBBHCI-JKIUYZKVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 618.75, ALogP 4.39, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1
InChIKey: SXXQNMCINIZDDH-SKUGRUHMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 481.65, ALogP 3.05, HBA 8, HBD 4, PSA 119.64, QED 0.48
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1
InChIKey: PLJCWSVYWYYAAC-OCUBCVOHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 564.78, ALogP 3.51, HBA 9, HBD 4, PSA 122.88, QED 0.38
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: GADRYBGHXZUNBU-RUCARUNLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 547.63, ALogP 3.9, HBA 8, HBD 4, PSA 119.64, QED 0.39
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N(C)C)C3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: QKINSUIQWLCNLI-IYHITUBLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 535.62, ALogP 3.76, HBA 8, HBD 4, PSA 119.64, QED 0.4
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(C)C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: DNATWMCLYUCSCG-XUTJKUGGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 495.67, ALogP 3.44, HBA 8, HBD 4, PSA 119.64, QED 0.44
Compound (SMILES): CCOc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZAKADIJGGFRWMM-SAIGFBBZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 580.78, ALogP 3.21, HBA 10, HBD 4, PSA 132.11, QED 0.33
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](C)(O)CC1
InChIKey: PLJCWSVYWYYAAC-SDJJKBCASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 564.78, ALogP 3.51, HBA 9, HBD 4, PSA 122.88, QED 0.38
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCC(O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCC(O)(C(C)C)CC1
InChIKey: XESXLGAWQNDUJX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 592.83, ALogP 4.15, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCOCC1
InChIKey: HBCKGCXGOPTFAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.73, ALogP 3, HBA 9, HBD 3, PSA 111.88, QED 0.47
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCNCC1
InChIKey: HYUIFYMZMDAJRX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.74, ALogP 2.57, HBA 9, HBD 4, PSA 114.68, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: OZHDGGPIVQKPDI-XYWHTSSQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 557.14, ALogP 3.21, HBA 9, HBD 4, PSA 122.88, QED 0.41
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCN(C)CC1
InChIKey: DOHAMVFTUBIICB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 549.77, ALogP 2.91, HBA 9, HBD 3, PSA 105.89, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1
InChIKey: JBOCWAXZRFUDTH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.56, ALogP 2.22, HBA 8, HBD 3, PSA 108.64, QED 0.6
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1
InChIKey: OFDBOZAVRVSGHA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 522.7, ALogP 2.69, HBA 9, HBD 3, PSA 111.88, QED 0.48
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1
InChIKey: JGCBLHLFAFWUNH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.73, ALogP 3.25, HBA 9, HBD 3, PSA 111.88, QED 0.47
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCOCC1
InChIKey: WPRKLFMPRRQLFM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.55, ALogP 2.36, HBA 8, HBD 3, PSA 108.64, QED 0.58