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BDBM50507816 BMS-986165::Bms-986165::DEUCRAVACITINIB::Deucravacitinib

SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC

InChI Key: InChIKey=BZZKEPGENYLQSC-UHFFFAOYSA-N

Data: 3 KI  25 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 50507816   
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
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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0.0200n/an/an/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Binding affinity to TYK2 pseudokinase domain (unknown origin)


Bioorg Med Chem Lett 29: 2034-2041 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.042
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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0.0200n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFN-alpha stimulated TYK2 phosphorylation by caspase3/7 reagent-based Western blot ...


Eur J Med Chem 163: 413-427 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.072
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to His-tagged human TYK2 pseudokinase domain (575-869 residues) by Morrison titration based HTRF assa...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation ...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>8.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG by in vitro patch clamp method


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TYK2 in human PBMC assessed as decrease in IL23-induced STAT3 phosphorylation in CD161+/CD3+ T cells preincubated for 1 hr followed by ...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in human TF1 cells assessed as decrease in EPO-induced STAT5A phosphorylation incubated for 10 mins by ELISA


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 615n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human PBMC assessed as decrease in IL6-induced STAT5 phosphorylation in CD3+ T cells


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 2.09E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human PBMC assessed as decrease in IL13-induced STAT6 phosphorylation in mononuclear cells


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in human whole blood assessed as decrease in TPO-induced STAT5 phosphorylation in platelets


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 193n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BMPR2 (unknown origin)


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Mus musculus)
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by stimulation ...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to human recombinant JAK1 JH1 domain incubated for 1 hr by HTRF assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to human recombinant TYK2 JH1 domain incubated for 1 hr by HTRF assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to human recombinant JAK1 JH2 incubated for 1 hr by HTRF assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 592n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK1/JAK3 in human PBMC assessed as decrease in IL2-induced STAT5 phosphorylation in CD3+ T cells preincubated for 1 hr followed by sti...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK1/JAK3 in in human whole blood assessed as decrease in IL2-induced STAT5 phosphorylation in CD3+ T cells


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/an/an/a>4.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of CYP3A4 (unknown origin) by PXR-transactivation assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to human recombinant JAK2 JH1 domain incubated for 1 hr by HTRF assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TYK2 in human PBMC assessed as decrease in IFNalpha-induced STAT5 phosphorylation in CD3+ T cells preincubated for 1 hr followed by sti...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to human recombinant JAK3 JH1 domain incubated for 1 hr by HTRF assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Allosteric inhibition of fluorescein labeled probe binding to His-tagged recombinant human TYK2 pseudokinase JH2 domain (575-869 residues) incubated ...


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/an/an/a 13n/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of TYK2 in human whole blood assessed as reduction in IFN-alpha stimulated TYK2 phosphorylation


Bioorg Med Chem Lett 29: 2034-2041 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.042
More data for this
Ligand-Target Pair
JAK2/JAK1


(Homo sapiens (Human))
BDBM50507816
PNG
(BMS-986165 | Bms-986165 | DEUCRAVACITINIB | Deucra...)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 609n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK1/JAK2 in in human whole blood assessed as decrease in IL6-induced STAT3 phosphorylation in CD3+ T cells


J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
More data for this
Ligand-Target Pair