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Compile Data Set for Download or QSAR

Found 62 hits from Dana-Farber Cancer Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
EML4-ALK


(Homo sapiens (Human))
BDBM50500351
PNG
(CHEMBL3746960)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(C)CC1
PDB

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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500352
PNG
(CHEMBL3746665)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N(C)C
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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
PDB
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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
PDB

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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EML4-ALK


(Homo sapiens (Human))
BDBM50500357
PNG
(CHEMBL3746522)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCN(C)C)c1
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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
PDB
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n/an/a 3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
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n/an/a 4n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CLK4 (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50062357
PNG
(AP26113 | CHEMBL3397300)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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n/an/a 5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500354
PNG
(CHEMBL3747267)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C(C)(C)C(=O)N(C)C
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n/an/a 6n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 19


(Homo sapiens (Human))
BDBM50353060
PNG
(CHEMBL4167193)
Show SMILES CN(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4c4ccc5ccncc5c4)[C@@H]3CC=C2C1
Show InChI InChI=1S/C30H40N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-7,13,16-17,19,24-28H,8-12,14-15,18H2,1-4H3/t24-,25-,26+,27-,28-,29-,30+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human CDK19 (M1 to N360 residues) expressed in bacterial expression system by KINOMEscan assay


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
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n/an/a 9n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Ret V804L (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
PDB
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n/an/a 12n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Ret V804M (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
PDB
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n/an/a 13n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Ret V804L (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
PDB

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n/an/a 14n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
PDB
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n/an/a 14n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CLK4 (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
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n/an/a 14n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50352632
PNG
(CHEMBL4167143)
Show SMILES CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC[C@H](c5ccc6ccncc6c5)[C@@]2(C)CC=C4C=C3[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25?,26-,27-,28-,29-,30-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
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n/an/a 15n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of IRAK1 (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50353060
PNG
(CHEMBL4167193)
Show SMILES CN(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4c4ccc5ccncc5c4)[C@@H]3CC=C2C1
Show InChI InChI=1S/C30H40N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-7,13,16-17,19,24-28H,8-12,14-15,18H2,1-4H3/t24-,25-,26+,27-,28-,29-,30+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361158
PNG
(CHEMBL4162429)
Show SMILES CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6ccncc6c5)[C@@]2(C)CC=C4C=C3[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C30H34N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-6,8-9,13-15,17,24-27,33-34H,7,10-12,16H2,1-3H3/t24-,25?,26+,27+,28+,29+,30+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 in human HepG2 cells assessed as reduction in IFNgamma-induced STAT1 phosphorylation at S727 measured after 18 hrs by Western blot...


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
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n/an/a 23n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Ret V804M (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50353900
PNG
(CHEMBL4174408)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)n3ccnn3)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
Show InChI InChI=1S/C30H38N4/c1-29-12-9-24(34-16-15-32-33-34)18-23(29)5-6-25-27-8-7-26(30(27,2)13-10-28(25)29)21-4-3-20-11-14-31-19-22(20)17-21/h3-4,11,14-17,19,23-28H,5-10,12-13,18H2,1-2H3/t23-,24-,25-,26+,27-,28-,29-,30+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361153
PNG
(CHEMBL4162650)
Show SMILES CN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1
Show InChI InChI=1S/C30H42N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-6,13,16-17,19,23-28H,7-12,14-15,18H2,1-4H3/t23-,24-,25-,26+,27-,28-,29-,30+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361159
PNG
(CHEMBL4170978)
Show SMILES CN([C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1)C(C)=O
Show InChI InChI=1S/C31H42N2O/c1-20(34)33(4)25-11-14-30(2)24(18-25)7-8-26-28-10-9-27(31(28,3)15-12-29(26)30)22-6-5-21-13-16-32-19-23(21)17-22/h5-6,13,16-17,19,24-29H,7-12,14-15,18H2,1-4H3/t24-,25-,26-,27+,28-,29-,30-,31+/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50499104
PNG
(CHEMBL3736273)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCNCC1
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n/an/a 40n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 41n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361154
PNG
(CHEMBL4173827)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
Show InChI InChI=1S/C28H35NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-5,11,14-15,17,22-26,30H,6-10,12-13,16H2,1-2H3/t22-,23-,24+,25-,26-,27-,28+/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500360
PNG
(CHEMBL3747134)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cc[nH]n1
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n/an/a 50n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/s2
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n/an/a 56n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EML4-ALK


(Homo sapiens (Human))
BDBM50500355
PNG
(CHEMBL3747108)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C(=O)N(C)C
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n/an/a 56n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500353
PNG
(CHEMBL3746395)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnoc1
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n/an/a 59n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500356
PNG
(CHEMBL3747406)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(C)c1
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n/an/a 61n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500358
PNG
(CHEMBL3746482)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cn[nH]c1
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n/an/a 64n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50355502
PNG
(CHEMBL4159279)
Show SMILES CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1
Show InChI InChI=1S/C30H42N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-6,13,16-17,19,23-28H,7-12,14-15,18H2,1-4H3/t23-,24+,25-,26+,27-,28-,29-,30+/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50499126
PNG
(CHEMBL3734844)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCOCC1
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n/an/a 78n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50358018
PNG
(CHEMBL4172737)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1ccc2nc(N)ncc2c1
Show InChI InChI=1S/C27H35N3O/c1-26-11-9-19(31)14-18(26)4-5-20-22-7-6-21(27(22,2)12-10-23(20)26)16-3-8-24-17(13-16)15-29-25(28)30-24/h3-4,8,13,15,19-23,31H,5-7,9-12,14H2,1-2H3,(H2,28,29,30)/t19-,20-,21+,22-,23-,26-,27+/m0/s1
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n/an/a 108n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50500359
PNG
(CHEMBL3747611)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn[nH]1
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n/an/a 115n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361156
PNG
(CHEMBL4160370)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)N3CCOCC3)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
Show InChI InChI=1S/C32H44N2O/c1-31-12-9-26(34-15-17-35-18-16-34)20-25(31)5-6-27-29-8-7-28(32(29,2)13-10-30(27)31)23-4-3-22-11-14-33-21-24(22)19-23/h3-4,11,14,19,21,25-30H,5-10,12-13,15-18,20H2,1-2H3/t25-,26-,27-,28+,29-,30-,31-,32+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361157
PNG
(CHEMBL4176300)
Show SMILES CN([C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1)C(=O)CCOCCOCCOCCOCCNc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C53H69N5O9/c1-52-19-15-38(32-37(52)9-10-39-42-12-11-41(53(42,2)20-16-43(39)52)35-8-7-34-17-21-54-33-36(34)31-35)57(3)47(60)18-23-64-25-27-66-29-30-67-28-26-65-24-22-55-44-6-4-5-40-48(44)51(63)58(50(40)62)45-13-14-46(59)56-49(45)61/h4-8,17,21,31,33,37-39,41-43,45,55H,9-16,18-20,22-30,32H2,1-3H3,(H,56,59,61)/t37-,38-,39-,41+,42-,43-,45?,52-,53+/m0/s1
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n/an/a 159n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361162
PNG
(CHEMBL4164953)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1ccc2ccncc2c1
Show InChI InChI=1S/C28H33NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-5,7,11,14-15,17,22-23,25-26,30H,6,8-10,12-13,16H2,1-2H3/t22-,23-,25-,26-,27-,28+/m0/s1
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n/an/a 164n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50353058
PNG
(CHEMBL4170540)
Show SMILES CN([C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1)C(=O)CCOCCOCCNc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C49H61N5O7/c1-48-19-15-34(28-33(48)9-10-35-38-12-11-37(49(38,2)20-16-39(35)48)31-8-7-30-17-21-50-29-32(30)27-31)53(3)43(56)18-23-60-25-26-61-24-22-51-40-6-4-5-36-44(40)47(59)54(46(36)58)41-13-14-42(55)52-45(41)57/h4-8,17,21,27,29,33-35,37-39,41,51H,9-16,18-20,22-26,28H2,1-3H3,(H,52,55,57)/t33-,34-,35-,37+,38-,39-,41?,48-,49+/m0/s1
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n/an/a 192n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50353059
PNG
(CHEMBL4169344)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
Show InChI InChI=1S/C28H37NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-4,11,14-15,17,21-26,30H,5-10,12-13,16H2,1-2H3/t21-,22-,23-,24+,25-,26-,27-,28+/m0/s1
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n/an/a 208n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50500350
PNG
(CHEMBL3746678)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1
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n/an/a 234n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50353061
PNG
(CHEMBL4164360)
Show SMILES CN([C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1)C(=O)CCOCCOCCOCCOCCNc1cccc2C(=O)N(C3CCC(=O)N(C)C3=O)C(=O)c12
Show InChI InChI=1S/C54H71N5O9/c1-53-20-16-39(33-38(53)10-11-40-43-13-12-42(54(43,2)21-17-44(40)53)36-9-8-35-18-22-55-34-37(35)32-36)57(3)48(61)19-24-65-26-28-67-30-31-68-29-27-66-25-23-56-45-7-5-6-41-49(45)52(64)59(50(41)62)46-14-15-47(60)58(4)51(46)63/h5-9,18,22,32,34,38-40,42-44,46,56H,10-17,19-21,23-31,33H2,1-4H3/t38-,39-,40-,42+,43-,44-,46?,53-,54+/m0/s1
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n/an/a 443n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
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n/an/a 465n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50353038
PNG
(CHEMBL4175290)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H35N3O/c1-25-11-9-17(30)14-16(25)4-6-18-21-8-7-20(26(21,2)12-10-22(18)25)15-3-5-19-23(13-15)28-29-24(19)27/h3-5,13,17-18,20-22,30H,6-12,14H2,1-2H3,(H3,27,28,29)/t17-,18-,20+,21-,22-,25-,26+/m0/s1
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n/an/a 682n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361155
PNG
(CHEMBL4176230)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1ccc2ccncc2c1
Show InChI InChI=1S/C28H35NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-4,7,11,14-15,17,21-23,25-26,30H,5-6,8-10,12-13,16H2,1-2H3/t21-,22-,23-,25-,26-,27-,28+/m0/s1
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n/an/a 1.01E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50354985
PNG
(CHEMBL4163735)
Show SMILES CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@H]23)C1
Show InChI InChI=1S/C29H40N2/c1-28-13-10-23(30-3)17-22(28)6-7-24-26-9-8-25(29(26,2)14-11-27(24)28)20-5-4-19-12-15-31-18-21(19)16-20/h4-5,12,15-16,18,22-27,30H,6-11,13-14,17H2,1-3H3/t22-,23-,24-,25+,26-,27-,28-,29+/m0/s1
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PC cid
PC sid
UniChem

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PubMed
n/an/a 1.32E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50361161
PNG
(CHEMBL4170388)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H33N3O/c1-25-11-9-17(30)14-16(25)4-6-18-21-8-7-20(26(21,2)12-10-22(18)25)15-3-5-19-23(13-15)28-29-24(19)27/h3-5,7,13,17-18,21-22,30H,6,8-12,14H2,1-2H3,(H3,27,28,29)/t17-,18-,21-,22-,25-,26+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
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UniChem

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PubMed
n/an/a 1.52E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK8 (unknown origin)


ACS Med Chem Lett 9: 540-545 (2018)

More data for this
Ligand-Target Pair
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