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PubMed code 28493698

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
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
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]-A-804598 from recombinant human P2X7 expressed in human 1321N1 cells after 1 hr

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]-A-804598 from recombinant rat P2X7 expressed in human 1321N1 cells after 1 hr

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor


(Macaca mulatta)		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at macaque P2X7 assessed as inhibition of BzATP-induced calcium flux preincubated for 30 mins followed by BzATP addition measured...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 in human whole blood assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 in rat brain cortex

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50267791
PNG
(AZD-9056 | AZD9056)
Show SMILES OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:28:19:26:22.23.24,THB:24:23:20:26.25.27,24:25:22.23.28:20,28:23:26:19.20.27,18:19:26:22.23.24|
Show InChI InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse P2X7 assessed as inhibition of BzATP-induced calcium flux preincubated for 30 mins followed by BzATP addition measured o...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 in human PBMC assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP additio...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 in mouse whole blood assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP ...

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a 9.60E+3n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cells

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cells

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cells

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cells

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cells

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254266
PNG
(US10112937, Example 158 | US10150765, Example 158 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254189
PNG
(US10112937, Example 74 | US10150765, Example 74 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254332
PNG
(US10112937, Example 235 | US10150765, Example 235 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1nccc(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254258
PNG
(US10112937, Example 148 | US10150765, Example 148 ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1cc(F)ccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-17-14(29(27-26-17)15-9-11(21)5-7-25-15)6-8-28(10)18(30)12-3-2-4-13(16(12)20)19(22,23)24/h2-5,7,9-10H,6,8H2,1H3/t10-/m1/s1
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UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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UniChem
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis

J Med Chem 60: 4559-4572 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00408
BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%