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BDBM50355405 CHEMBL1835153

SMILES: NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1

InChI Key: InChIKey=SHSWWKAPCSHSHG-QGZVFWFLSA-N

Data: 11 IC50

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 11 hits for monomerid = 50355405   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK1

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a>7.50E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a>7.50E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of NaV1.5

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Calcium channel


(RAT)		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat CaV1.2

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Voltage-gated potassium channel beta subunit Mink


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Iks channel

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50355405
PNG
(CHEMBL1835153)
Show SMILES NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(cc3[nH]c12)-c1cnc(N)nc1 |r|
Show InChI InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1
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n/an/a>7.50E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

J Med Chem 54: 7334-49 (2011)


Article DOI: 10.1021/jm200909u
BindingDB Entry DOI: 10.7270/Q2T43TGS
More data for this
Ligand-Target Pair