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PubMed code 22632936

Compile data set for download or QSAR
Found 42 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386829
PNG
(CHEMBL2047956)
Show SMILES CCOc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C23H31N7O2/c1-2-32-19-14-17(30-10-12-31-13-11-30)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386824
PNG
(CHEMBL2047951)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]cnc2n1)N1CCOCC1 |(42.48,-14.05,;42.49,-12.51,;43.82,-11.74,;43.82,-10.2,;42.48,-9.43,;41.15,-10.2,;41.16,-11.73,;39.82,-12.5,;38.49,-11.73,;38.49,-10.19,;37.16,-9.41,;37.16,-7.87,;38.5,-7.1,;39.84,-7.88,;41.17,-7.12,;41.18,-5.58,;42.52,-4.82,;39.85,-4.81,;38.5,-5.57,;35.83,-10.18,;34.36,-9.7,;33.45,-10.95,;34.36,-12.21,;35.83,-11.73,;37.16,-12.49,;45.16,-9.43,;46.5,-10.21,;47.83,-9.44,;47.84,-7.9,;46.5,-7.13,;45.16,-7.89,)|
Show InChI InChI=1S/C22H29N7O2/c1-14-12-16(29-8-10-31-11-9-29)4-7-18(14)26-22-27-20-19(23-13-24-20)21(28-22)25-15-2-5-17(30)6-3-15/h4,7,12-13,15,17,30H,2-3,5-6,8-11H2,1H3,(H3,23,24,25,26,27,28)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386825
PNG
(CHEMBL2047952)
Show SMILES FC(F)(F)Oc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H26F3N7O2/c23-22(24,25)34-17-12-15(32-8-10-33-11-9-32)6-7-16(17)29-21-30-19-18(26-13-27-19)20(31-21)28-14-4-2-1-3-5-14/h6-7,12-14H,1-5,8-11H2,(H3,26,27,28,29,30,31)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386830
PNG
(CHEMBL2047958)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCNCC1
Show InChI InChI=1S/C22H30N8O/c1-31-18-13-16(30-11-9-23-10-12-30)7-8-17(18)27-22-28-20-19(24-14-25-20)21(29-22)26-15-5-3-2-4-6-15/h7-8,13-15,23H,2-6,9-12H2,1H3,(H3,24,25,26,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386831
PNG
(CHEMBL2047959)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C23H32N8O3S/c1-34-19-14-17(30-10-12-31(13-11-30)35(2,32)33)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H3,24,25,26,27,28,29)
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n/an/a 2n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386832
PNG
(CHEMBL2047960)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC1)S(=O)(=O)CCCN1CCOCC1
Show InChI InChI=1S/C29H43N9O4S/c1-41-25-20-23(37-11-13-38(14-12-37)43(39,40)19-5-10-36-15-17-42-18-16-36)8-9-24(25)33-29-34-27-26(30-21-31-27)28(35-29)32-22-6-3-2-4-7-22/h8-9,20-22H,2-7,10-19H2,1H3,(H3,30,31,32,33,34,35)
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n/an/a 2n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386814
PNG
(CHEMBL2047957)
Show SMILES FC(F)(F)c1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H26F3N7O/c23-22(24,25)16-12-15(32-8-10-33-11-9-32)6-7-17(16)29-21-30-19-18(26-13-27-19)20(31-21)28-14-4-2-1-3-5-14/h6-7,12-14H,1-5,8-11H2,(H3,26,27,28,29,30,31)
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n/an/a 3n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386844
PNG
(CHEMBL2047972)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC(=O)N2CCOCC2)CC1
Show InChI InChI=1S/C29H40N8O3/c1-39-24-18-22(36-11-9-20(10-12-36)17-25(38)37-13-15-40-16-14-37)7-8-23(24)33-29-34-27-26(30-19-31-27)28(35-29)32-21-5-3-2-4-6-21/h7-8,18-21H,2-6,9-17H2,1H3,(H3,30,31,32,33,34,35)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386836
PNG
(CHEMBL2047964)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC1)C(=O)c1ccccn1
Show InChI InChI=1S/C28H33N9O2/c1-39-23-17-20(36-13-15-37(16-14-36)27(38)22-9-5-6-12-29-22)10-11-21(23)33-28-34-25-24(30-18-31-25)26(35-28)32-19-7-3-2-4-8-19/h5-6,9-12,17-19H,2-4,7-8,13-16H2,1H3,(H3,30,31,32,33,34,35)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386834
PNG
(CHEMBL2047962)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC1)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H40N10O2/c1-35-10-12-37(13-11-35)28(39)38-16-14-36(15-17-38)21-8-9-22(23(18-21)40-2)32-27-33-25-24(29-19-30-25)26(34-27)31-20-6-4-3-5-7-20/h8-9,18-20H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386833
PNG
(CHEMBL2047961)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC1)C(=O)C1CCC(O)CC1 |(-7.77,-48.92,;-6.44,-48.15,;-6.43,-46.61,;-5.1,-45.85,;-5.1,-44.3,;-6.44,-43.53,;-7.77,-44.3,;-7.76,-45.84,;-9.1,-46.61,;-10.43,-45.83,;-10.43,-44.29,;-11.77,-43.52,;-11.76,-41.98,;-10.42,-41.21,;-9.09,-41.99,;-7.75,-41.23,;-7.74,-39.69,;-9.07,-38.91,;-10.42,-39.68,;-13.09,-44.29,;-14.57,-43.81,;-15.48,-45.06,;-14.57,-46.31,;-13.09,-45.83,;-11.77,-46.6,;-3.76,-43.54,;-2.42,-44.31,;-1.1,-43.55,;-1.09,-42.01,;-2.42,-41.23,;-3.76,-42,;.25,-41.24,;.26,-39.7,;1.58,-42.02,;1.57,-43.56,;2.89,-44.33,;4.23,-43.57,;5.56,-44.35,;4.24,-42.03,;2.91,-41.25,)|
Show InChI InChI=1S/C29H40N8O3/c1-40-24-17-21(36-13-15-37(16-14-36)28(39)19-7-10-22(38)11-8-19)9-12-23(24)33-29-34-26-25(30-18-31-26)27(35-29)32-20-5-3-2-4-6-20/h9,12,17-20,22,38H,2-8,10-11,13-16H2,1H3,(H3,30,31,32,33,34,35)
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n/an/a 3n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386848
PNG
(CHEMBL2048082)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC1)C(=O)N1CC(O)C1
Show InChI InChI=1S/C27H36N8O3/c1-38-22-13-19(34-11-9-17(10-12-34)26(37)35-14-20(36)15-35)7-8-21(22)31-27-32-24-23(28-16-29-24)25(33-27)30-18-5-3-2-4-6-18/h7-8,13,16-18,20,36H,2-6,9-12,14-15H2,1H3,(H3,28,29,30,31,32,33)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386828
PNG
(CHEMBL2047955)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O2/c1-30-18-13-16(29-9-11-31-12-10-29)7-8-17(18)26-22-27-20-19(23-14-24-20)21(28-22)25-15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386842
PNG
(CHEMBL2047970)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H38N8O3/c1-38-23-17-21(35-11-9-19(10-12-35)27(37)36-13-15-39-16-14-36)7-8-22(23)32-28-33-25-24(29-18-30-25)26(34-28)31-20-5-3-2-4-6-20/h7-8,17-20H,2-6,9-16H2,1H3,(H3,29,30,31,32,33,34)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386846
PNG
(CHEMBL2048079)
Show SMILES CCN(CC)CC1CCN(CC1)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)c(OC)c1
Show InChI InChI=1S/C28H42N8O/c1-4-35(5-2)18-20-13-15-36(16-14-20)22-11-12-23(24(17-22)37-3)32-28-33-26-25(29-19-30-26)27(34-28)31-21-9-7-6-8-10-21/h11-12,17,19-21H,4-10,13-16,18H2,1-3H3,(H3,29,30,31,32,33,34)
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Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386841
PNG
(CHEMBL2047969)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC1)C(=O)N1CCC(C1)N(C)C
Show InChI InChI=1S/C30H43N9O2/c1-37(2)23-13-16-39(18-23)29(40)20-11-14-38(15-12-20)22-9-10-24(25(17-22)41-3)34-30-35-27-26(31-19-32-27)28(36-30)33-21-7-5-4-6-8-21/h9-10,17,19-21,23H,4-8,11-16,18H2,1-3H3,(H3,31,32,33,34,35,36)
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n/an/a 4n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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n/an/a 4n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386816
PNG
(CHEMBL2047943)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 4n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386838
PNG
(CHEMBL2047966)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC1)C(=O)N1CCC(O)C1
Show InChI InChI=1S/C27H37N9O3/c1-39-22-15-19(34-11-13-35(14-12-34)27(38)36-10-9-20(37)16-36)7-8-21(22)31-26-32-24-23(28-17-29-24)25(33-26)30-18-5-3-2-4-6-18/h7-8,15,17-18,20,37H,2-6,9-14,16H2,1H3,(H3,28,29,30,31,32,33)
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n/an/a 5n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386843
PNG
(CHEMBL2047971)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CN2CCOCC2)CC1
Show InChI InChI=1S/C28H40N8O2/c1-37-24-17-22(36-11-9-20(10-12-36)18-35-13-15-38-16-14-35)7-8-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-21-5-3-2-4-6-21/h7-8,17,19-21H,2-6,9-16,18H2,1H3,(H3,29,30,31,32,33,34)
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n/an/a 5n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386845
PNG
(CHEMBL2048078)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC(=O)N2CCN(C)CC2)CC1
Show InChI InChI=1S/C30H43N9O2/c1-37-14-16-39(17-15-37)26(40)18-21-10-12-38(13-11-21)23-8-9-24(25(19-23)41-2)34-30-35-28-27(31-20-32-28)29(36-30)33-22-6-4-3-5-7-22/h8-9,19-22H,3-7,10-18H2,1-2H3,(H3,31,32,33,34,35,36)
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n/an/a 5n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386847
PNG
(CHEMBL2048080)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC(=O)N2CCC(C2)N(C)C)CC1
Show InChI InChI=1S/C31H45N9O2/c1-38(2)24-13-16-40(19-24)27(41)17-21-11-14-39(15-12-21)23-9-10-25(26(18-23)42-3)35-31-36-29-28(32-20-33-29)30(37-31)34-22-7-5-4-6-8-22/h9-10,18,20-22,24H,4-8,11-17,19H2,1-3H3,(H3,32,33,34,35,36,37)
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n/an/a 7n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386815
PNG
(CHEMBL2048081)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC(=O)N2CCCC2)CC1
Show InChI InChI=1S/C29H40N8O2/c1-39-24-18-22(36-15-11-20(12-16-36)17-25(38)37-13-5-6-14-37)9-10-23(24)33-29-34-27-26(30-19-31-27)28(35-29)32-21-7-3-2-4-8-21/h9-10,18-21H,2-8,11-17H2,1H3,(H3,30,31,32,33,34,35)
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n/an/a 7n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386837
PNG
(CHEMBL2047965)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(Cc2ccccn2)CC1
Show InChI InChI=1S/C28H35N9O/c1-38-24-17-22(37-15-13-36(14-16-37)18-21-9-5-6-12-29-21)10-11-23(24)33-28-34-26-25(30-19-31-26)27(35-28)32-20-7-3-2-4-8-20/h5-6,9-12,17,19-20H,2-4,7-8,13-16,18H2,1H3,(H3,30,31,32,33,34,35)
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n/an/a 9n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386839
PNG
(CHEMBL2047967)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCN(CC2CCOC2)CC1
Show InChI InChI=1S/C27H38N8O2/c1-36-23-15-21(35-12-10-34(11-13-35)16-19-9-14-37-17-19)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-20-5-3-2-4-6-20/h7-8,15,18-20H,2-6,9-14,16-17H2,1H3,(H3,28,29,30,31,32,33)
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n/an/a 9n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386835
PNG
(CHEMBL2047963)
Show SMILES CNC(=O)C(=O)N1CCN(CC1)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)c(OC)c1
Show InChI InChI=1S/C25H33N9O3/c1-26-23(35)24(36)34-12-10-33(11-13-34)17-8-9-18(19(14-17)37-2)30-25-31-21-20(27-15-28-21)22(32-25)29-16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H,26,35)(H3,27,28,29,30,31,32)
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n/an/a 9n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386840
PNG
(CHEMBL2047968)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C27H38N8O2/c1-36-23-17-21(34-11-9-20(10-12-34)35-13-15-37-16-14-35)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-19-5-3-2-4-6-19/h7-8,17-20H,2-6,9-16H2,1H3,(H3,28,29,30,31,32,33)
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n/an/a 11n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386823
PNG
(CHEMBL2047950)
Show SMILES Cc1cc(ccc1Nc1nc(OC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H28N6O2/c1-15-13-16(28-9-11-29-12-10-28)7-8-18(15)25-22-26-20-19(23-14-24-20)21(27-22)30-17-5-3-2-4-6-17/h7-8,13-14,17H,2-6,9-12H2,1H3,(H2,23,24,25,26,27)
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n/an/a 14n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386821
PNG
(CHEMBL2047948)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1nc(Nc2ccc(cc2C)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C24H32N8O3/c1-3-35-24(33)32-8-6-17(7-9-32)27-22-20-21(26-15-25-20)29-23(30-22)28-19-5-4-18(14-16(19)2)31-10-12-34-13-11-31/h4-5,14-15,17H,3,6-13H2,1-2H3,(H3,25,26,27,28,29,30)
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n/an/a 28n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386819
PNG
(CHEMBL2047946)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCC(CN)CC2)c2[nH]cnc2n1)N1CCOCC1 |(40.97,-2.37,;40.98,-.83,;42.31,-.07,;42.32,1.48,;40.97,2.25,;39.65,1.48,;39.65,-.06,;38.31,-.83,;36.98,-.05,;36.98,1.49,;35.65,2.26,;35.66,3.8,;36.99,4.57,;38.33,3.79,;39.66,4.55,;39.67,6.09,;41.01,6.85,;42.34,6.07,;38.34,6.87,;37,6.1,;34.32,1.49,;32.85,1.97,;31.94,.72,;32.85,-.53,;34.32,-.05,;35.65,-.82,;43.65,2.24,;44.99,1.47,;46.32,2.23,;46.33,3.77,;44.99,4.55,;43.65,3.78,)|
Show InChI InChI=1S/C23H32N8O/c1-15-12-18(31-8-10-32-11-9-31)6-7-19(15)28-23-29-21-20(25-14-26-21)22(30-23)27-17-4-2-16(13-24)3-5-17/h6-7,12,14,16-17H,2-5,8-11,13,24H2,1H3,(H3,25,26,27,28,29,30)
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n/an/a 35n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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n/an/a 75n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aur B


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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n/an/a 110n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aur A


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386820
PNG
(CHEMBL2047947)
Show SMILES Cc1cc(ccc1Nc1nc(N2CCOCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C20H25N7O2/c1-14-12-15(26-4-8-28-9-5-26)2-3-16(14)23-20-24-18-17(21-13-22-18)19(25-20)27-6-10-29-11-7-27/h2-3,12-13H,4-11H2,1H3,(H2,21,22,23,24,25)
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n/an/a 130n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386818
PNG
(CHEMBL2047945)
Show SMILES Cc1cc(ccc1Nc1nc(CC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O/c1-16-13-18(29-9-11-30-12-10-29)7-8-19(16)26-23-27-20(14-17-5-3-2-4-6-17)21-22(28-23)25-15-24-21/h7-8,13,15,17H,2-6,9-12,14H2,1H3,(H2,24,25,26,27,28)
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n/an/a 170n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386822
PNG
(CHEMBL2047949)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCNCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C21H28N8O/c1-14-12-16(29-8-10-30-11-9-29)2-3-17(14)26-21-27-19-18(23-13-24-19)20(28-21)25-15-4-6-22-7-5-15/h2-3,12-13,15,22H,4-11H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 230n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386817
PNG
(CHEMBL2047944)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCC(CC2)N2CCOCC2)c2[nH]cnc2n1)N1CCOCC1 |(11.64,-3.62,;11.64,-2.08,;12.97,-1.32,;12.98,.22,;11.64,1,;10.31,.22,;10.31,-1.31,;8.98,-2.08,;7.64,-1.31,;7.64,.23,;6.31,1.01,;6.32,2.55,;7.65,3.32,;8.99,2.54,;10.32,3.3,;10.33,4.84,;9,5.62,;7.66,4.85,;11.67,5.6,;13,4.81,;14.33,5.57,;14.35,7.11,;13.02,7.89,;11.67,7.13,;4.99,.24,;3.51,.72,;2.6,-.53,;3.51,-1.78,;4.99,-1.31,;6.31,-2.07,;14.32,.99,;15.65,.22,;16.98,.98,;16.99,2.52,;15.66,3.29,;14.31,2.53,)|
Show InChI InChI=1S/C26H36N8O2/c1-18-16-21(34-10-14-36-15-11-34)6-7-22(18)30-26-31-24-23(27-17-28-24)25(32-26)29-19-2-4-20(5-3-19)33-8-12-35-13-9-33/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H3,27,28,29,30,31,32)
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n/an/a 360n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386827
PNG
(CHEMBL2047954)
Show SMILES CSc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7OS/c1-31-18-13-16(29-9-11-30-12-10-29)7-8-17(18)26-22-27-20-19(23-14-24-20)21(28-22)25-15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 510n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386826
PNG
(CHEMBL2047953)
Show SMILES CS(=O)(=O)c1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O3S/c1-33(30,31)18-13-16(29-9-11-32-12-10-29)7-8-17(18)26-22-27-20-19(23-14-24-20)21(28-22)25-15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mps1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50386816
PNG
(CHEMBL2047943)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aur B


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50386816
PNG
(CHEMBL2047943)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK1


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50386816
PNG
(CHEMBL2047943)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aur A


Bioorg Med Chem Lett 22: 4377-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.131
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%