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Compile Data Set for Download or QSAR

Found 1237 hits Enz. Inhib. hit(s) with Target = 'Dual specificity protein kinase TTK' AND taxid = 9606   
Target
(Institution)
LigandTarget
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))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES OC1C[C@@H]2CC[C@@H](C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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0.700n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate by Lineweaver-Burk plot analysis in prese...


J Med Chem 58: 3366-92 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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0.770n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of TTK (unknown origin) by double reciprocal plot analysis in presence of ATP


Bioorg Med Chem Lett 26: 3562-6 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50396148
PNG
(CHEMBL2171745 | US8802674, 50)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
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25n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TTK


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50448118
PNG
(CHEMBL3122113)
Show SMILES CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
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150n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin)


J Med Chem 57: 921-36 (2014)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236713
PNG
(US9388140, 54)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12
Show InChI InChI=1S/C27H25F3N4O3/c1-16-12-18(8-9-20(16)26(36)33-17-6-7-17)34-15-32-25-21(31-11-10-27(28,29)30)13-19(14-22(25)34)37-24-5-3-2-4-23(24)35/h2-5,8-9,12-15,17,31,35H,6-7,10-11H2,1H3,(H,33,36)
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n/an/a 0.200n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236684
PNG
(US9388140, 25)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCC3CCOCC3)cc(Oc3cccc(F)c3F)cc12
Show InChI InChI=1S/C30H30F2N4O3/c1-18-13-21(7-8-23(18)30(37)35-20-5-6-20)36-17-34-29-25(33-16-19-9-11-38-12-10-19)14-22(15-26(29)36)39-27-4-2-3-24(31)28(27)32/h2-4,7-8,13-15,17,19-20,33H,5-6,9-12,16H2,1H3,(H,35,37)
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n/an/a 0.200n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236661
PNG
(US9388140, 2)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(cc12)-c1ccncc1
Show InChI InChI=1S/C26H24F3N5O/c1-16-12-20(4-5-21(16)25(35)33-19-2-3-19)34-15-32-24-22(31-11-8-26(27,28)29)13-18(14-23(24)34)17-6-9-30-10-7-17/h4-7,9-10,12-15,19,31H,2-3,8,11H2,1H3,(H,33,35)
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n/an/a 0.200n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236715
PNG
(US9388140, 56)
Show SMILES CNC(=O)c1ccc(cc1C)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12
Show InChI InChI=1S/C25H23F3N4O3/c1-15-11-16(7-8-18(15)24(34)29-2)32-14-31-23-19(30-10-9-25(26,27)28)12-17(13-20(23)32)35-22-6-4-3-5-21(22)33/h3-8,11-14,30,33H,9-10H2,1-2H3,(H,29,34)
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n/an/a 0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042929
PNG
(CHEMBL3354568)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(C)(O)c1cccc(F)c1O
Show InChI InChI=1/C28H27F4N5O3/c1-15-12-16(6-9-18(15)26(39)35-17-7-8-17)22-14-34-25-21(33-11-10-28(30,31)32)13-23(36-37(22)25)27(2,40)19-4-3-5-20(29)24(19)38/h3-6,9,12-14,17,33,38,40H,7-8,10-11H2,1-2H3,(H,35,39)
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n/an/a 0.300n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072905
PNG
(CHEMBL3410078)
Show SMILES Oc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1
Show InChI InChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)
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n/an/a 0.300n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183021
PNG
(CHEMBL3818646)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3cccc(F)c3F)nc12
Show InChI InChI=1S/C28H28F2N6O3/c1-16-13-18(5-8-20(16)26(37)33-19-6-7-19)21-15-32-36-25(21)34-28(39-23-4-2-3-22(29)24(23)30)35-27(36)31-14-17-9-11-38-12-10-17/h2-5,8,13,15,17,19H,6-7,9-12,14H2,1H3,(H,33,37)(H,31,34,35)
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n/an/a 0.400n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin)


Bioorg Med Chem Lett 26: 3562-6 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236673
PNG
(BDBM236695 | US9388140, 14)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3F)cc12
Show InChI InChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37)
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n/an/a 0.400n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042928
PNG
(CHEMBL3354567)
Show SMILES COc1ccc(cc1F)C(=O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C28H25F4N5O3/c1-15-11-16(3-7-19(15)27(39)35-18-5-6-18)23-14-34-26-22(33-10-9-28(30,31)32)13-21(36-37(23)26)25(38)17-4-8-24(40-2)20(29)12-17/h3-4,7-8,11-14,18,33H,5-6,9-10H2,1-2H3,(H,35,39)
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n/an/a 0.400n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236683
PNG
(BDBM236703 | US9388140, 24)
Show SMILES COc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
Show InChI InChI=1S/C31H33FN4O4/c1-19-13-22(5-7-25(19)31(37)35-21-3-4-21)36-18-34-30-27(33-17-20-9-11-39-12-10-20)15-24(16-28(30)36)40-23-6-8-29(38-2)26(32)14-23/h5-8,13-16,18,20-21,33H,3-4,9-12,17H2,1-2H3,(H,35,37)
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n/an/a 0.400n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236697
PNG
(US9388140, 38)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(cc4)C(=O)NC4CC4)c3c2)cc1F
Show InChI InChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36)
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n/an/a 0.400n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236668
PNG
(US9388140, 9)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCC3CCOCC3)cc(Oc3cccc(F)c3)cc12
Show InChI InChI=1S/C30H31FN4O3/c1-19-13-23(7-8-26(19)30(36)34-22-5-6-22)35-18-33-29-27(32-17-20-9-11-37-12-10-20)15-25(16-28(29)35)38-24-4-2-3-21(31)14-24/h2-4,7-8,13-16,18,20,22,32H,5-6,9-12,17H2,1H3,(H,34,36)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236747
PNG
(US9388140, 91)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3O)cc12
Show InChI InChI=1S/C27H24F4N4O3/c1-15-11-17(7-8-19(15)26(37)34-16-5-6-16)35-14-33-24-21(32-10-9-27(29,30)31)12-18(13-22(24)35)38-23-4-2-3-20(28)25(23)36/h2-4,7-8,11-14,16,32,36H,5-6,9-10H2,1H3,(H,34,37)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236673
PNG
(BDBM236695 | US9388140, 14)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3F)cc12
Show InChI InChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236696
PNG
(US9388140, 37)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3)cc12
Show InChI InChI=1S/C27H25F3N4O2/c1-17-13-19(9-10-22(17)26(35)33-18-7-8-18)34-16-32-25-23(31-12-11-27(28,29)30)14-21(15-24(25)34)36-20-5-3-2-4-6-20/h2-6,9-10,13-16,18,31H,7-8,11-12H2,1H3,(H,33,35)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236675
PNG
(US9388140, 16)
Show SMILES Cc1ccc(F)cc1Oc1cc(NCC2CCOCC2)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
Show InChI InChI=1S/C31H33FN4O3/c1-19-3-4-22(32)14-29(19)39-25-15-27(33-17-21-9-11-38-12-10-21)30-28(16-25)36(18-34-30)24-7-8-26(20(2)13-24)31(37)35-23-5-6-23/h3-4,7-8,13-16,18,21,23,33H,5-6,9-12,17H2,1-2H3,(H,35,37)
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n/an/a 0.600n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236674
PNG
(US9388140, 15)
Show SMILES Cc1cc(F)cc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1
Show InChI InChI=1S/C31H33FN4O3/c1-19-11-22(32)14-25(12-19)39-26-15-28(33-17-21-7-9-38-10-8-21)30-29(16-26)36(18-34-30)24-5-6-27(20(2)13-24)31(37)35-23-3-4-23/h5-6,11-16,18,21,23,33H,3-4,7-10,17H2,1-2H3,(H,35,37)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236766
PNG
(US9388140, 111)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(O)c3)cc12
Show InChI InChI=1S/C27H25F3N4O3/c1-16-11-18(7-8-22(16)26(36)33-17-5-6-17)34-15-32-25-23(31-10-9-27(28,29)30)13-21(14-24(25)34)37-20-4-2-3-19(35)12-20/h2-4,7-8,11-15,17,31,35H,5-6,9-10H2,1H3,(H,33,36)
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n/an/a 0.600n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042931
PNG
(CHEMBL3354995)
Show SMILES COc1ccc(cc1)C(F)(F)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
Show InChI InChI=1S/C28H26F5N5O2/c1-16-13-17(3-10-21(16)26(39)36-19-6-7-19)23-15-35-25-22(34-12-11-27(29,30)31)14-24(37-38(23)25)28(32,33)18-4-8-20(40-2)9-5-18/h3-5,8-10,13-15,19,34H,6-7,11-12H2,1-2H3,(H,36,39)
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n/an/a 0.600n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236663
PNG
(US9388140, 4)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3)cc12
Show InChI InChI=1S/C27H24F4N4O2/c1-16-11-19(7-8-22(16)26(36)34-18-5-6-18)35-15-33-25-23(32-10-9-27(29,30)31)13-21(14-24(25)35)37-20-4-2-3-17(28)12-20/h2-4,7-8,11-15,18,32H,5-6,9-10H2,1H3,(H,34,36)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042932
PNG
(CHEMBL3354996)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C1(CC1)c1cccc(F)c1F
Show InChI InChI=1S/C29H26F5N5O/c1-16-13-17(5-8-19(16)27(40)37-18-6-7-18)23-15-36-26-22(35-12-11-29(32,33)34)14-24(38-39(23)26)28(9-10-28)20-3-2-4-21(30)25(20)31/h2-5,8,13-15,18,35H,6-7,9-12H2,1H3,(H,37,40)
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Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50042930
PNG
(CHEMBL3354569)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C(F)(F)c1cccc(F)c1
Show InChI InChI=1S/C27H23F6N5O/c1-15-11-16(5-8-20(15)25(39)36-19-6-7-19)22-14-35-24-21(34-10-9-26(29,30)31)13-23(37-38(22)24)27(32,33)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,34H,6-7,9-10H2,1H3,(H,36,39)
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n/an/a 0.700n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin) activity by TR-FRET assay


ACS Med Chem Lett 6: 7-8 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236739
PNG
(US9388140, 83)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccc(O)c(F)c3)cc12
Show InChI InChI=1S/C27H24F4N4O3/c1-15-10-17(4-6-20(15)26(37)34-16-2-3-16)35-14-33-25-22(32-9-8-27(29,30)31)12-19(13-23(25)35)38-18-5-7-24(36)21(28)11-18/h4-7,10-14,16,32,36H,2-3,8-9H2,1H3,(H,34,37)
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n/an/a 0.700n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236776
PNG
(US9388140, 114A)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCC3CCOCC3)cc(Oc3ccc(O)c(F)c3)cc12
Show InChI InChI=1S/C30H31FN4O4/c1-18-12-21(4-6-24(18)30(37)34-20-2-3-20)35-17-33-29-26(32-16-19-8-10-38-11-9-19)14-23(15-27(29)35)39-22-5-7-28(36)25(31)13-22/h4-7,12-15,17,19-20,32,36H,2-3,8-11,16H2,1H3,(H,34,37)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236692
PNG
(US9388140, 33)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
Show InChI InChI=1S/C28H26F4N4O3/c1-16-11-18(5-7-21(16)27(37)35-17-3-4-17)36-15-34-26-23(33-10-9-28(30,31)32)13-20(14-24(26)36)39-19-6-8-25(38-2)22(29)12-19/h5-8,11-15,17,33H,3-4,9-10H2,1-2H3,(H,35,37)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236683
PNG
(BDBM236703 | US9388140, 24)
Show SMILES COc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
Show InChI InChI=1S/C31H33FN4O4/c1-19-13-22(5-7-25(19)31(37)35-21-3-4-21)36-18-34-30-27(33-17-20-9-11-39-12-10-20)15-24(16-28(30)36)40-23-6-8-29(38-2)26(32)14-23/h5-8,13-16,18,20-21,33H,3-4,9-12,17H2,1-2H3,(H,35,37)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236714
PNG
(US9388140, 55)
Show SMILES CCNC(=O)c1ccc(cc1C)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12
Show InChI InChI=1S/C26H25F3N4O3/c1-3-30-25(35)19-9-8-17(12-16(19)2)33-15-32-24-20(31-11-10-26(27,28)29)13-18(14-21(24)33)36-23-7-5-4-6-22(23)34/h4-9,12-15,31,34H,3,10-11H2,1-2H3,(H,30,35)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183022
PNG
(CHEMBL3819019)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Nc3cccc(F)c3)nc12
Show InChI InChI=1S/C28H30FN7O2/c1-17-13-19(5-8-23(17)26(37)32-21-6-7-21)24-16-31-36-25(24)34-27(33-22-4-2-3-20(29)14-22)35-28(36)30-15-18-9-11-38-12-10-18/h2-5,8,13-14,16,18,21H,6-7,9-12,15H2,1H3,(H,32,37)(H2,30,33,34,35)
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n/an/a 0.700n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin)


Bioorg Med Chem Lett 26: 3562-6 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072911
PNG
(CHEMBL3410084)
Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F
Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)
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n/an/a 0.700n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236711
PNG
(US9388140, 52)
Show SMILES CNC(=O)c1ccc(cc1C)-c1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
Show InChI InChI=1S/C30H30F3N5O2/c1-17-12-19(4-8-23(17)28(39)34-3)20-14-25(35-11-10-30(31,32)33)27-26(15-20)38(16-36-27)22-7-9-24(18(2)13-22)29(40)37-21-5-6-21/h4,7-9,12-16,21,35H,5-6,10-11H2,1-3H3,(H,34,39)(H,37,40)
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n/an/a 0.900n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236710
PNG
(US9388140, 51)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
Show InChI InChI=1S/C32H32F3N5O2/c1-18-13-20(3-9-25(18)30(41)38-22-4-5-22)21-15-27(36-12-11-32(33,34)35)29-28(16-21)40(17-37-29)24-8-10-26(19(2)14-24)31(42)39-23-6-7-23/h3,8-10,13-17,22-23,36H,4-7,11-12H2,1-2H3,(H,38,41)(H,39,42)
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n/an/a 0.900n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236761
PNG
(US9388140, 106)
Show SMILES COc1ccc(Cc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
Show InChI InChI=1S/C29H28F4N4O2/c1-17-11-21(6-7-22(17)28(38)36-20-4-5-20)37-16-35-27-24(34-10-9-29(31,32)33)14-19(15-25(27)37)12-18-3-8-26(39-2)23(30)13-18/h3,6-8,11,13-16,20,34H,4-5,9-10,12H2,1-2H3,(H,36,38)
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n/an/a 0.900n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM236688
PNG
(US9388140, 29)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c(F)c1
Show InChI InChI=1S/C28H26F4N4O3/c1-16-11-18(5-7-21(16)27(37)35-17-3-4-17)36-15-34-26-23(33-10-9-28(30,31)32)13-20(14-24(26)36)39-25-8-6-19(38-2)12-22(25)29/h5-8,11-15,17,33H,3-4,9-10H2,1-2H3,(H,35,37)
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n/an/a 0.900n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9388140 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183023
PNG
(CHEMBL3819328)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Nc3ccccc3F)nc12
Show InChI InChI=1S/C28H30FN7O2/c1-17-14-19(6-9-21(17)26(37)32-20-7-8-20)22-16-31-36-25(22)34-27(33-24-5-3-2-4-23(24)29)35-28(36)30-15-18-10-12-38-13-11-18/h2-6,9,14,16,18,20H,7-8,10-13,15H2,1H3,(H,32,37)(H2,30,33,34,35)
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n/an/a 0.940n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin)


Bioorg Med Chem Lett 26: 3562-6 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM194283
PNG
(US9199999, 21)
Show SMILES CC(C)CNc1nc(cn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1)C#CCCCC#N
Show InChI InChI=1S/C26H28N6O/c1-18(2)15-28-24-25-29-16-23(32(25)17-22(30-24)7-5-3-4-6-14-27)19-8-10-20(11-9-19)26(33)31-21-12-13-21/h8-11,16-18,21H,3-4,6,12-13,15H2,1-2H3,(H,28,30)(H,31,33)
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n/an/a 1n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
N-terminally GST-tagged human full length recombinant Mps-1 kinase (purchased from Invitrogen, Karslruhe, Germany, cat. no PV4071 ) was used. As subs...


US Patent US9199999 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM230978
PNG
(US9334286, 105)
Show SMILES COc1cc(ccc1Nc1cc2nc(ccc2cn1)-c1cnn(CC(C)(C)O)c1)-c1nncn1C
Show InChI InChI=1S/C25H26N8O2/c1-25(2,34)14-33-13-18(12-28-33)19-7-6-17-11-26-23(10-21(17)29-19)30-20-8-5-16(9-22(20)35-4)24-31-27-15-32(24)3/h5-13,15,34H,14H2,1-4H3,(H,26,30)
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Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9334286 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM213813
PNG
(US9284317, 3-1)
Show SMILES CC(C)CNc1nc(cn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1)-c1ccc(cc1)S(=O)C1CC1
Show InChI InChI=1/C29H31N5O2S/c1-18(2)15-30-27-28-31-16-26(20-3-5-21(6-4-20)29(35)32-22-9-10-22)34(28)17-25(33-27)19-7-11-23(12-8-19)37(36)24-13-14-24/h3-8,11-12,16-18,22,24H,9-10,13-15H2,1-2H3,(H,30,33)(H,32,35)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...


US Patent US9284317 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081539
PNG
(CHEMBL3422104)
Show SMILES CC(C)CNc1nc(cn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1)-c1cccc2ncccc12
Show InChI InChI=1S/C29H28N6O/c1-18(2)15-31-27-28-32-16-26(19-8-10-20(11-9-19)29(36)33-21-12-13-21)35(28)17-25(34-27)23-5-3-7-24-22(23)6-4-14-30-24/h3-11,14,16-18,21H,12-13,15H2,1-2H3,(H,31,34)(H,33,36)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged TTK using biotinylated PWDPDDADITEILG as substrate preincubated for 15 mins followe...


Bioorg Med Chem Lett 26: 3562-6 (2016)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081539
PNG
(CHEMBL3422104)
Show SMILES CC(C)CNc1nc(cn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1)-c1cccc2ncccc12
Show InChI InChI=1S/C29H28N6O/c1-18(2)15-31-27-28-32-16-26(19-8-10-20(11-9-19)29(36)33-21-12-13-21)35(28)17-25(34-27)23-5-3-7-24-22(23)6-4-14-30-24/h3-11,14,16-18,21H,12-13,15H2,1-2H3,(H,31,34)(H,33,36)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TTK


J Med Chem 58: 3366-92 (2015)

More data for this
Ligand-Target Pair
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