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PubMed code 29211470

Compile data set for download or QSAR
Found 64 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


(Homo sapiens (Human))		BDBM254233
PNG
(US10112937, Example 118 | US10150765, Example 118 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccn1 |r|
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
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n/an/a 1.70n/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254233
PNG
(US10112937, Example 118 | US10150765, Example 118 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccn1 |r|
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
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n/an/a 1.80n/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM296301
PNG
(US10112937, Example 404)
Show SMILES CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-27-8-7-16(25-27)29-15-9-11(2)28(10-14(15)24-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM296301
PNG
(US10112937, Example 404)
Show SMILES CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-27-8-7-16(25-27)29-15-9-11(2)28(10-14(15)24-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254305
PNG
(US10112937, Example 202 | US10150765, Example 202 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(20)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)19)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM296311
PNG
(US10112937, Example 420)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccsc1 |r|
Show InChI InChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254314
PNG
(US10112937, Example 212 | US10150765, Example 212 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1cnccn1 |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-7-14-13(25-26-28(14)15-8-23-5-6-24-15)9-27(10)17(29)11-3-2-4-12(16(11)19)18(20,21)22/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
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n/an/a 2.10n/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254305
PNG
(US10112937, Example 202 | US10150765, Example 202 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(20)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)19)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
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n/an/a 4.10n/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
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n/an/a 4.80n/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
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n/an/a 5.90n/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254314
PNG
(US10112937, Example 212 | US10150765, Example 212 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1cnccn1 |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-7-14-13(25-26-28(14)15-8-23-5-6-24-15)9-27(10)17(29)11-3-2-4-12(16(11)19)18(20,21)22/h2-6,8,10H,7,9H2,1H3/t10-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254381
PNG
(US10112937, Example 288 | US10150765, Example 288 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccc1 |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254286
PNG
(US10112937, Example 183 | US10150765, Example 183 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1Cl)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12ClF4N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(19)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)18)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254381
PNG
(US10112937, Example 288 | US10150765, Example 288 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccc1 |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM296311
PNG
(US10112937, Example 420)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccsc1 |r|
Show InChI InChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50251203
PNG
(CHEMBL4062508)
Show SMILES CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1ccnc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H17ClF3N7O/c1-3-27-7-5-14(25-27)29-13-8-10(2)28(9-12(13)24-26-29)17(30)11-4-6-23-16(15(11)19)18(20,21)22/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1
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n/an/a 11n/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM50251203
PNG
(CHEMBL4062508)
Show SMILES CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1ccnc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C18H17ClF3N7O/c1-3-27-7-5-14(25-27)29-13-8-10(2)28(9-12(13)24-26-29)17(30)11-4-6-23-16(15(11)19)18(20,21)22/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254286
PNG
(US10112937, Example 183 | US10150765, Example 183 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1Cl)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12ClF4N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(19)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)18)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254310
PNG
(US10112937, Example 208 | US10150765, Example 208 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C19H16F4N6O/c1-10-6-16-15(26-27-29(16)18-24-7-12(20)8-25-18)9-28(10)17(30)13-4-3-5-14(11(13)2)19(21,22)23/h3-5,7-8,10H,6,9H2,1-2H3/t10-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM296320
PNG
(US10112937, Example 429)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(O)cn1 |r|
Show InChI InChI=1S/C17H13F4N7O2/c1-8-4-12-11(25-26-28(12)16-23-5-9(29)6-24-16)7-27(8)15(30)10-2-3-22-14(13(10)18)17(19,20)21/h2-3,5-6,8,29H,4,7H2,1H3/t8-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254310
PNG
(US10112937, Example 208 | US10150765, Example 208 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C19H16F4N6O/c1-10-6-16-15(26-27-29(16)18-24-7-12(20)8-25-18)9-28(10)17(30)13-4-3-5-14(11(13)2)19(21,22)23/h3-5,7-8,10H,6,9H2,1-2H3/t10-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
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n/an/a 15n/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM296303
PNG
(US10112937, Example 406)
Show SMILES CCn1nccc1-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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 human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM296320
PNG
(US10112937, Example 429)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(O)cn1 |r|
Show InChI InChI=1S/C17H13F4N7O2/c1-8-4-12-11(25-26-28(12)16-23-5-9(29)6-24-16)7-27(8)15(30)10-2-3-22-14(13(10)18)17(19,20)21/h2-3,5-6,8,29H,4,7H2,1H3/t8-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254381
PNG
(US10112937, Example 288 | US10150765, Example 288 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccc1 |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254233
PNG
(US10112937, Example 118 | US10150765, Example 118 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccn1 |r|
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM296311
PNG
(US10112937, Example 420)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccsc1 |r|
Show InChI InChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM296303
PNG
(US10112937, Example 406)
Show SMILES CCn1nccc1-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/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 rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254314
PNG
(US10112937, Example 212 | US10150765, Example 212 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1cnccn1 |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-7-14-13(25-26-28(14)15-8-23-5-6-24-15)9-27(10)17(29)11-3-2-4-12(16(11)19)18(20,21)22/h2-6,8,10H,7,9H2,1H3/t10-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254233
PNG
(US10112937, Example 118 | US10150765, Example 118 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccn1 |r|
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
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n/an/a 1.20E+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 tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254381
PNG
(US10112937, Example 288 | US10150765, Example 288 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccccc1 |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/s1
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n/an/a 1.60E+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 CYP2C9 in human liver microsomes using tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM296301
PNG
(US10112937, Example 404)
Show SMILES CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-27-8-7-16(25-27)29-15-9-11(2)28(10-14(15)24-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
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n/an/a 2.50E+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 tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM296301
PNG
(US10112937, Example 404)
Show SMILES CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-27-8-7-16(25-27)29-15-9-11(2)28(10-14(15)24-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
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n/an/a 2.50E+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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM296303
PNG
(US10112937, Example 406)
Show SMILES CCn1nccc1-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
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n/an/a 2.60E+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 CYP2C19 in human liver microsomes using S-Mephenytoin as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM50251200
PNG
(CHEMBL4084212)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cn[nH]c1C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C15H12F4N8O/c1-7-2-11-10(23-25-27(11)14-20-3-8(16)4-21-14)6-26(7)13(28)9-5-22-24-12(9)15(17,18)19/h3-5,7H,2,6H2,1H3,(H,22,24)/t7-/m0/s1
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n/an/a 2.89E+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
Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
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n/an/a>3.00E+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 human ERG channel expressed in CHO cells at holding potential of -80 mV after 5 mins by automated patch clamp assay

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
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n/an/a>3.00E+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 human ERG channel expressed in CHO cells at holding potential of -80 mV after 5 mins by automated patch clamp assay

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254305
PNG
(US10112937, Example 202 | US10150765, Example 202 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13ClF4N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(20)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)19)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
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n/an/a 3.40E+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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM296311
PNG
(US10112937, Example 420)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1ccsc1 |r|
Show InChI InChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/s1
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n/an/a 3.70E+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 tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50251200
PNG
(CHEMBL4084212)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cn[nH]c1C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C15H12F4N8O/c1-7-2-11-10(23-25-27(11)14-20-3-8(16)4-21-14)6-26(7)13(28)9-5-22-24-12(9)15(17,18)19/h3-5,7H,2,6H2,1H3,(H,22,24)/t7-/m0/s1
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n/an/a 4.03E+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
Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254310
PNG
(US10112937, Example 208 | US10150765, Example 208 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C19H16F4N6O/c1-10-6-16-15(26-27-29(16)18-24-7-12(20)8-25-18)9-28(10)17(30)13-4-3-5-14(11(13)2)19(21,22)23/h3-5,7-8,10H,6,9H2,1-2H3/t10-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254286
PNG
(US10112937, Example 183 | US10150765, Example 183 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1Cl)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12ClF4N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(19)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)18)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
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n/an/a 5.10E+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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254314
PNG
(US10112937, Example 212 | US10150765, Example 212 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1Cl)C(F)(F)F)nnn2-c1cnccn1 |r|
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-7-14-13(25-26-28(14)15-8-23-5-6-24-15)9-27(10)17(29)11-3-2-4-12(16(11)19)18(20,21)22/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
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n/an/a 5.50E+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 tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
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n/an/a 6.20E+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
Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by c...

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/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 CYP2D6 in human liver microsomes using dextromethorphan as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 CYP1A2 in human liver microsomes using phenacetin as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/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 CYP3A4 in human liver microsomes using testosterone, midozolam or nifedipine as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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 tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 CYP2C8 in human liver microsomes using amodiaquine as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/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 amodiaquine as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 CYP3A4 in human liver microsomes using testosterone, midozolam or nifedipine as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/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 CYP2C9 in human liver microsomes using tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 CYP2C9 in human liver microsomes using tolbutamide or diclofenac as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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 CYP2C8 in human liver microsomes using amodiaquine as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/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 CYP2D6 in human liver microsomes using dextromethorphan as substrate

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50251202
PNG
(CHEMBL3936866)
Show SMILES [H][C@]1(C)Cc2c(CN1C(=O)c1ccnc(c1C)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/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 testosterone, midozolam or nifedipine as substrates

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254326
PNG
(US10112937, Example 228 | US10150765, Example 228 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
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n/an/a 1.90E+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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254320
PNG
(US10112937, Example 220 | US10150765, Example 220 ...)
Show SMILES C[C@H]1Cc2c(CN1C(=O)c1cccc(c1F)C(F)(F)F)nnn2-c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
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n/an/a 3.00E+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

J Med Chem 61: 207-223 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01279
BindingDB Entry DOI: 10.7270/Q26T0Q2B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%