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Compile Data Set for Download or QSAR

Found 1625 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase kinase kinase 1'   
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
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens)
BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK2 (unknown origin) after 20 mins in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441572
PNG
(CHEMBL2436980)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C24H21N3O3/c1-28-21-10-16(11-22(29-2)23(21)30-3)17-9-18-19(13-27-24(18)26-12-17)14-4-5-20-15(8-14)6-7-25-20/h4-13,25H,1-3H3,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441571
PNG
(CHEMBL2436982)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3ccc(N)nc3)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-26-17-7-13(8-18(27-2)20(17)28-3)14-6-15-16(11-25-21(15)24-10-14)12-4-5-19(22)23-9-12/h4-11H,1-3H3,(H2,22,23)(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 1


(Homo sapiens (human))
BDBM28123
PNG
(3-cyanoquinoline, 8 | 4-({3-chloro-4-[(1-methyl-1H...)
Show SMILES COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN1CCOCC1)C#N
Show InChI InChI=1S/C28H29ClN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)
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n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MEK-1 Kinase phosphorylation in LoVo cells


Bioorg Med Chem Lett 13: 3031-4 (2003)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441570
PNG
(CHEMBL2436976)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1
Show InChI InChI=1S/C20H19N5O3/c1-26-16-5-11(6-17(27-2)18(16)28-3)12-4-14-15(10-23-19(14)22-7-12)13-8-24-20(21)25-9-13/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)
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n/an/a 9n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108295
PNG
(CHEMBL288817 | Indolocarbazole analogue)
Show SMILES COCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(COC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C31H29N3O7/c1-30-31(37,29(36)40-4)11-22(41-30)33-20-7-5-15(13-38-2)9-17(20)24-25-19(12-32-28(25)35)23-18-10-16(14-39-3)6-8-21(18)34(30)27(23)26(24)33/h5-10,22,37H,11-14H2,1-4H3,(H,32,35)/t22?,30-,31-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108293
PNG
(CHEMBL277817 | Indolocarbazole analogue)
Show SMILES CCOCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(COCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O7/c1-5-41-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-42-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)43-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1
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Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108296
PNG
(CHEMBL289772 | Indolocarbazole analogue)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CO)cc3c3c4CNC(=O)c4c4c5cc(CO)ccc5n2c4c13
Show InChI InChI=1S/C29H25N3O7/c1-28-29(37,27(36)38-2)9-20(39-28)31-18-5-3-13(11-33)7-15(18)22-23-17(10-30-26(23)35)21-16-8-14(12-34)4-6-19(16)32(28)25(21)24(22)31/h3-8,20,33-34,37H,9-12H2,1-2H3,(H,30,35)/t20?,28-,29-/m0/s1
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Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM14186
PNG
(12,13-Dihydro-6H,14H-naphthyl[3,4-a]pyrrolo[3,4-c]...)
Show SMILES O=C1NC(=O)c2c1c-1c(CCc3ccccc-13)c1[nH]c3ccccc3c21
Show InChI InChI=1S/C22H14N2O2/c25-21-18-16-12-6-2-1-5-11(12)9-10-14(16)20-17(19(18)22(26)24-21)13-7-3-4-8-15(13)23-20/h1-8,23H,9-10H2,(H,24,25,26)
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n/an/a 12n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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n/an/a 13n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441567
PNG
(CHEMBL2436978)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
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n/an/a 14n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens)
BDBM50108295
PNG
(CHEMBL288817 | Indolocarbazole analogue)
Show SMILES COCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(COC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C31H29N3O7/c1-30-31(37,29(36)40-4)11-22(41-30)33-20-7-5-15(13-38-2)9-17(20)24-25-19(12-32-28(25)35)23-18-10-16(14-39-3)6-8-21(18)34(30)27(23)26(24)33/h5-10,22,37H,11-14H2,1-4H3,(H,32,35)/t22?,30-,31-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 2(MLK2)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441569
PNG
(CHEMBL2436981)
Show SMILES Nc1ccc(cn1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C20H15N5/c21-19-4-2-14(9-23-19)15-8-16-17(11-25-20(16)24-10-15)12-1-3-18-13(7-12)5-6-22-18/h1-11,22H,(H2,21,23)(H,24,25)
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n/an/a 19n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens)
BDBM50108293
PNG
(CHEMBL277817 | Indolocarbazole analogue)
Show SMILES CCOCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(COCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O7/c1-5-41-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-42-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)43-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 2(MLK2)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429614
PNG
(CHEMBL2334589)
Show SMILES COCCOc1cnc(N)nc1-c1c[nH]c2ccc(cc12)C#CC(C)(C)O
Show InChI InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
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n/an/a 20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 processing to NFkappaB2 preincubated for 30 mins before LTalpha/beta2 s...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441566
PNG
(CHEMBL2436977)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4cnc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30)
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n/an/a 21n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108299
PNG
(CHEMBL288229 | Indolocarbazole analogue)
Show SMILES CCSCc1ccc2n3c4c(c5CNC(=O)c5c5c6ccccc6n([C@H]6C[C@](O)(C(=O)OC)[C@]3(C)O6)c45)c2c1
Show InChI InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-20-17(11-15)22-18-13-31-27(34)24(18)23-16-7-5-6-8-19(16)32-21-12-30(36,28(35)37-3)29(2,38-21)33(20)26(22)25(23)32/h5-11,21,36H,4,12-14H2,1-3H3,(H,31,34)/t21?,29-,30-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM14174
PNG
(12,13-Dihydro-5H,6H,14H-naphthy[3,4-a]pyrrolo[3,4-...)
Show SMILES O=C1NCc2c1c1c([nH]c3ccccc13)c1CCc3ccccc3-c21
Show InChI InChI=1S/C22H16N2O/c25-22-20-16(11-23-22)18-13-6-2-1-5-12(13)9-10-15(18)21-19(20)14-7-3-4-8-17(14)24-21/h1-8,24H,9-11H2,(H,23,25)
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n/an/a 22n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 23.1n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM14179
PNG
(3-thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9...)
Show SMILES O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H12N2OS/c23-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)24-19/h1-8,22H,9H2,(H,21,23)
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n/an/a 26n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens)
BDBM50108299
PNG
(CHEMBL288229 | Indolocarbazole analogue)
Show SMILES CCSCc1ccc2n3c4c(c5CNC(=O)c5c5c6ccccc6n([C@H]6C[C@](O)(C(=O)OC)[C@]3(C)O6)c45)c2c1
Show InChI InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-20-17(11-15)22-18-13-31-27(34)24(18)23-16-7-5-6-8-19(16)32-21-12-30(36,28(35)37-3)29(2,38-21)33(20)26(22)25(23)32/h5-11,21,36H,4,12-14H2,1-3H3,(H,31,34)/t21?,29-,30-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 2(MLK2)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059190
PNG
(CHEMBL3393333)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1
Show InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
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n/an/a 30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108297
PNG
(CHEMBL288816 | Indolocarbazole analogue)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4CNC(=O)c4c4c5cc(CSC(C)C)ccc5n2c4c13
Show InChI InChI=1S/C35H37N3O5S2/c1-17(2)44-15-19-7-9-24-21(11-19)28-29-23(14-36-32(29)39)27-22-12-20(16-45-18(3)4)8-10-25(22)38-31(27)30(28)37(24)26-13-35(41,33(40)42-6)34(38,5)43-26/h7-12,17-18,26,41H,13-16H2,1-6H3,(H,36,39)/t26?,34-,35-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 1


(Homo sapiens (human))
BDBM50403055
PNG
(CHEMBL2216826)
Show SMILES CCNc1cc(O)c2c(CCCC(=O)C(=O)C(=O)CC[C@H](C)[C@H](C)OC2=O)c1
Show InChI InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h10-13,22,25H,4-9H2,1-3H3/t12-,13-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of MEKK1


Citation and Details
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM14177
PNG
(3,13-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,...)
Show SMILES O=C1NCc2c1c-1c(Cc3ccccc-13)c1[nH]c3ccccc3c21
Show InChI InChI=1S/C21H14N2O/c24-21-19-15(10-22-21)18-13-7-3-4-8-16(13)23-20(18)14-9-11-5-1-2-6-12(11)17(14)19/h1-8,23H,9-10H2,(H,22,24)
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n/an/a 40n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441573
PNG
(CHEMBL2436979)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]c(=O)n(-c3ccc4[nH]ccc4c3)c2n1
Show InChI InChI=1S/C22H19N5O4/c1-29-17-9-13(10-18(30-2)19(17)31-3)16-11-24-20-21(25-16)27(22(28)26-20)14-4-5-15-12(8-14)6-7-23-15/h4-11,23H,1-3H3,(H,24,26,28)
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n/an/a 40n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429614
PNG
(CHEMBL2334589)
Show SMILES COCCOc1cnc(N)nc1-c1c[nH]c2ccc(cc12)C#CC(C)(C)O
Show InChI InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
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n/an/a 40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429615
PNG
(CHEMBL2334586)
Show SMILES CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4-c3c2c1
Show InChI InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
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n/an/a 41n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens)
BDBM50441567
PNG
(CHEMBL2436978)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
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n/an/a 42n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108291
PNG
(CHEMBL36891 | Indolocarbazole analogue)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-19-17(11-15)23-24-18(13-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-12-30(36,28(35)37-3)29(33,2)38-21/h5-11,21,36H,4,12-14H2,1-3H3,(H,31,34)/t21?,29-,30-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mixed Lineage Kinase 2 (MLK2)


(Homo sapiens)
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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n/an/a 45n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 49n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens)
BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 2(MLK2)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM24947
PNG
(3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[...)
Show SMILES COc1ccc-2c(CCc3c-2c2C(=O)NCc2c2c4ccccc4n(CCO)c32)c1
Show InChI InChI=1S/C25H22N2O3/c1-30-15-7-9-16-14(12-15)6-8-18-21(16)23-19(13-26-25(23)29)22-17-4-2-3-5-20(17)27(10-11-28)24(18)22/h2-5,7,9,12,28H,6,8,10-11,13H2,1H3,(H,26,29)
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n/an/a 55n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50108292
PNG
(CHEMBL37529 | Indolocarbazole analogue)
Show SMILES CCCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C35H37N3O5S2/c1-5-11-44-17-19-7-9-24-21(13-19)28-29-23(16-36-32(29)39)27-22-14-20(18-45-12-6-2)8-10-25(22)38-31(27)30(28)37(24)26-15-35(41,33(40)42-4)34(38,3)43-26/h7-10,13-14,26,41H,5-6,11-12,15-18H2,1-4H3,(H,36,39)/t26?,34-,35-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)


Bioorg Med Chem Lett 12: 147-50 (2001)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059191
PNG
(CHEMBL3393334)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CN(C1)C1COC1
Show InChI InChI=1S/C21H22F2N6O/c22-21(23)2-4-28(13-21)20-7-15(16-9-29(10-16)17-11-30-12-17)6-19(27-20)26-18-5-14(8-24)1-3-25-18/h1,3,5-7,16-17H,2,4,9-13H2,(H,25,26,27)
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n/an/a 57n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM14188
PNG
(3-thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1sc3ccccc3c21
Show InChI InChI=1S/C20H10N2O2S/c23-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(24)22-19)10-6-2-4-8-12(10)25-18/h1-8,21H,(H,22,23,24)
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n/an/a 58n/an/an/an/a7.237



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059198
PNG
(CHEMBL3393340)
Show SMILES N#Cc1ccnc(Nc2cc(cc(n2)C2CC2)C2CCN(CC2)C2COC2)c1
Show InChI InChI=1S/C22H25N5O/c23-12-15-3-6-24-21(9-15)26-22-11-18(10-20(25-22)17-1-2-17)16-4-7-27(8-5-16)19-13-28-14-19/h3,6,9-11,16-17,19H,1-2,4-5,7-8,13-14H2,(H,24,25,26)
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n/an/a 62n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429634
PNG
(CHEMBL2334966)
Show SMILES Nc1nccc(n1)-n1ccc2ccc(cc12)C#N
Show InChI InChI=1S/C13H9N5/c14-8-9-1-2-10-4-6-18(11(10)7-9)12-3-5-16-13(15)17-12/h1-7H,(H2,15,16,17)
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n/an/a 63n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay


Citation and Details
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429630
PNG
(CHEMBL2334970)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C13H9N5/c14-6-8-1-2-11-9(5-8)10(7-17-11)12-3-4-16-13(15)18-12/h1-5,7,17H,(H2,15,16,18)
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n/an/a 63n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay


Citation and Details
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 64n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059194
PNG
(CHEMBL3393337)
Show SMILES N#Cc1ccnc(Nc2cc(cc(OC3CCC3)n2)C2CCN(CC2)C2COC2)c1
Show InChI InChI=1S/C23H27N5O2/c24-13-16-4-7-25-21(10-16)26-22-11-18(12-23(27-22)30-20-2-1-3-20)17-5-8-28(9-6-17)19-14-29-15-19/h4,7,10-12,17,19-20H,1-3,5-6,8-9,14-15H2,(H,25,26,27)
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n/an/a 64n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens)
BDBM24949
PNG
(3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazah...)
Show SMILES CC(C)Oc1ccc-2c(CCc3c-2c2C(=O)NCc2c2c4ccccc4n(CCO)c32)c1
Show InChI InChI=1S/C27H26N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13,15,30H,7,9,11-12,14H2,1-2H3,(H,28,31)
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n/an/a 65n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059202
PNG
(CHEMBL3393327)
Show SMILES CC(=O)N1CCC(CC1)c1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)N1CCC(F)(F)C1
Show InChI InChI=1S/C22H24F5N5O/c1-14(33)31-7-3-15(4-8-31)16-10-19(29-18-12-17(2-6-28-18)22(25,26)27)30-20(11-16)32-9-5-21(23,24)13-32/h2,6,10-12,15H,3-5,7-9,13H2,1H3,(H,28,29,30)
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n/an/a 69n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059201
PNG
(CHEMBL3393329)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCOCC1
Show InChI InChI=1S/C20H21F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-11,15H,2-4,6-8,13H2,(H,24,25,26)
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n/an/a 70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429624
PNG
(CHEMBL2334579)
Show SMILES Nc1ncc2CCCc3[nH]c4ccc(Cl)cc4c3-c2n1
Show InChI InChI=1S/C15H13ClN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)
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n/an/a 70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay


Citation and Details
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM50429636
PNG
(CHEMBL2334964)
Show SMILES Nc1nccc(n1)-n1ccc2ccc(Cl)cc12
Show InChI InChI=1S/C12H9ClN4/c13-9-2-1-8-4-6-17(10(8)7-9)11-3-5-15-12(14)16-11/h1-7H,(H2,14,15,16)
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n/an/a 76n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441568
PNG
(CHEMBL2436983)
Show SMILES Nc1ncc(cn1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C19H14N6/c20-19-24-8-14(9-25-19)13-6-15-16(10-23-18(15)22-7-13)11-1-2-17-12(5-11)3-4-21-17/h1-10,21H,(H,22,23)(H2,20,24,25)
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n/an/a 78n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens)
BDBM50059200
PNG
(CHEMBL3393330)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1(CCOCC1)C#N
Show InChI InChI=1S/C21H20F2N6O/c22-21(23)2-6-29(14-21)19-11-16(20(13-25)3-7-30-8-4-20)10-18(28-19)27-17-9-15(12-24)1-5-26-17/h1,5,9-11H,2-4,6-8,14H2,(H,26,27,28)
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n/an/a 79n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay


Citation and Details
More data for this
Ligand-Target Pair
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