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BDBM254296 US10112937, Example 193::US10150765, Example 193::US10703749, Example 193::US9464084, 193

SMILES: C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F

InChI Key: InChIKey=XWBAPCGFVQFCSO-SNVBAGLBSA-N

Data: 6 KI  15 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 254296   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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22n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according...


US Patent US9464084 (2016)


BindingDB Entry DOI: 10.7270/Q27D2T3Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according...


US Patent US10703749 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
uman or rat P2X7-1321N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according t...


US Patent US10112937 (2018)


BindingDB Entry DOI: 10.7270/Q25H7J9N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
uman or rat P2X7-1321N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according t...


US Patent US10112937 (2018)


BindingDB Entry DOI: 10.7270/Q25H7J9N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human or rat P2X7-1321N1 cells were collected and frozen @ −80° C. On the day of the experiment, cell membrane preparations were made according...


US Patent US10150765 (2018)


BindingDB Entry DOI: 10.7270/Q23T9K8V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
PDB
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n/an/a 7.80E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

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 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by competitive binding assay


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high ...


US Patent US10150765 (2018)


BindingDB Entry DOI: 10.7270/Q23T9K8V
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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n/an/a 238n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high ...


US Patent US10150765 (2018)


BindingDB Entry DOI: 10.7270/Q23T9K8V
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according...


US Patent US10703749 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US10112937 (2018)


BindingDB Entry DOI: 10.7270/Q25H7J9N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US10112937 (2018)


BindingDB Entry DOI: 10.7270/Q25H7J9N
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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n/an/a 238n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US10112937 (2018)


BindingDB Entry DOI: 10.7270/Q25H7J9N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US10112937 (2018)


BindingDB Entry DOI: 10.7270/Q25H7J9N
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glu...


US Patent US9464084 (2016)


BindingDB Entry DOI: 10.7270/Q27D2T3Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 238n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according...


US Patent US10703749 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 53.2n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glu...


US Patent US9464084 (2016)


BindingDB Entry DOI: 10.7270/Q27D2T3Z
More data for this
Ligand-Target Pair