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BDBM160077 US9040534, 18

SMILES: C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F

InChI Key: InChIKey=RHOHIFFGKBYPCB-LDGXTIHJNA-N

Data: 2 KI  4 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 14 hits for monomerid = 160077   
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
P2X7 rat


(Rattus norvegicus (Rat))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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Janssen Pharmaceutica NV

US Patent




US Patent US10047092 (2018)


Article DOI: 10.1021/jm960789h
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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Janssen Pharmaceutica NV

US Patent


Assay Description
Radioligand binding: human or rat P2X7-1321N1 cells were collected and frozen @ −80 C. On the day of the experiment, cell membrane preparation...


US Patent US9040534 (2015)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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Janssen Pharmaceutica NV

US Patent




US Patent US10047092 (2018)


Article DOI: 10.1021/jm960789h
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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5n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
PDB

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5n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Radioligand binding: human or rat P2X7-1321N1 cells were collected and frozen @ −80 C. On the day of the experiment, cell membrane preparation...


US Patent US9040534 (2015)

More data for this
Ligand-Target Pair
P2X7 rat


(Rattus norvegicus (Rat))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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n/an/a 316n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent




US Patent US10047092 (2018)


Article DOI: 10.1021/jm960789h
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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n/an/a<1n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent




US Patent US10047092 (2018)


Article DOI: 10.1021/jm960789h
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux after 30 mins by FLIPR assay


Bioorg Med Chem Lett 26: 257-61 (2016)

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


(Rattus norvegicus (Rat))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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n/an/a 350n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux after 30 mins by FLIPR assay


Bioorg Med Chem Lett 26: 257-61 (2016)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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n/an/a 316n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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n/an/a 316n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium...


US Patent US9040534 (2015)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
PDB

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n/an/a<1n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium...


US Patent US9040534 (2015)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160077
PNG
(US10047092, 18 | US10053463, 18 | US9040534, 18)
Show SMILES C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/s2
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Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair