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BDBM50021656 BARICITINIB::INCB-028050::LY-3009104

InChI string: InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

SMILES: CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12

InChI Key: InChIKey=XUZMWHLSFXCVMG-UHFFFAOYSA-N

Data: 25 IC50

PDB links: 1 PDB ID matches this monomer.

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 25 hits for monomerid = 50021656   
Target
(Institution)
LigandTarget
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 787n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Ji'nan, Shandong 250012, PR China.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem 24: 2660-72 (2016)

More data for this
Ligand-Target Pair
JAK1/JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 21n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/JAK2/TYK2 in human whole blood assessed as inhibition of IL-6-induced STAT-1 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 29n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 61n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin)


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 82n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2/TYK2 in human whole blood assessed as inhibition of IL-23-induced STAT-3 phosphorylation preincubated for 45 mins followed by IL-2...


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 88n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 homodimer in human CD34+ cells spiked into human whole blood assessed as inhibition of EPO-induced STAT-5 phosphorylation preincub...


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 149n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2/TYK2 in human whole blood assessed as inhibition of IL-12-induced STAT-4 phosphorylation preincubated for 45 mins followed by IL-1...


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 259n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-15-induced STAT-5 phosphorylation preincubated for 45 mins followed by IL-1...


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 787n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 53n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin)


J Med Chem 58: 7596-602 (2015)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a>400n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


J Med Chem 58: 7596-602 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 6n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 58: 7596-602 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 6n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


J Med Chem 58: 7596-602 (2015)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 25n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 min...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 0.990n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 min...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 8.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent sub...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 290n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation preincubated for 5 mins followed by GM-CSF stimulation...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
JAK3/JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 67n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL-21-induced STAT3 phosphorylation preincubated for 5 mins followed by IL-21 stimulat...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 15n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of TYK2/JAK1 in human PBMC assessed as reduction in IFNalpha-induced STAT1 phosphorylation preincubated for 5 mins followed by IFNalpha st...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 200n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of TYK2/JAK2 in human PBMC assessed as reduction in IL-23-induced STAT4 phosphorylation preincubated for 5 mins followed by IL-23 stimulat...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 0.800n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 min...


J Med Chem 59: 733-49 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Ji'nan, Shandong 250012, PR China.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem 24: 2660-72 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Ji'nan, Shandong 250012, PR China.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem 24: 2660-72 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 6.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 57: 5023-38 (2014)

More data for this
Ligand-Target Pair