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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50041824   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416380
PNG
(CHEMBL1210561)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-8-11(9(2)22-21-8)6-13(23)20-7-10-4-3-5-12(14(10)16)15(17,18)19/h3-5H,6-7H2,1-2H3,(H,20,23)(H,21,22)
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416375
PNG
(CHEMBL1210623)
Show SMILES Cc1noc(C)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C15H14ClF3N2O2/c1-8-11(9(2)23-21-8)6-13(22)20-7-10-4-3-5-12(14(10)16)15(17,18)19/h3-5H,6-7H2,1-2H3,(H,20,22)
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416378
PNG
(CHEMBL1210563)
Show SMILES Cc1cnn(C)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-9-7-21-22(2)12(9)6-13(23)20-8-10-4-3-5-11(14(10)16)15(17,18)19/h3-5,7H,6,8H2,1-2H3,(H,20,23)
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n/an/a 3.16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416383
PNG
(CHEMBL1210558)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3-4-11(15)5-13(10)16/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416395
PNG
(CHEMBL1210369)
Show SMILES CCc1n[nH]c(CC)c1CCC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C17H21ClFN3O/c1-3-15-13(16(4-2)22-21-15)7-8-17(23)20-10-11-5-6-12(19)9-14(11)18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,23)(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416379
PNG
(CHEMBL1210562)
Show SMILES Cc1cnn(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O/c1-9-7-18-19(2)13(9)6-14(20)17-8-10-3-4-11(15)5-12(10)16/h3-5,7H,6,8H2,1-2H3,(H,17,20)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416377
PNG
(CHEMBL1210621)
Show SMILES Cn1ncc(F)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C14H12ClF4N3O/c1-22-11(10(16)7-21-22)5-12(23)20-6-8-3-2-4-9(13(8)15)14(17,18)19/h2-4,7H,5-6H2,1H3,(H,20,23)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416390
PNG
(CHEMBL1210439)
Show SMILES Cc1[nH]nc(c1CCC(=O)NCc1ccc(F)cc1Cl)C(F)(F)F
Show InChI InChI=1S/C15H14ClF4N3O/c1-8-11(14(23-22-8)15(18,19)20)4-5-13(24)21-7-9-2-3-10(17)6-12(9)16/h2-3,6H,4-5,7H2,1H3,(H,21,24)(H,22,23)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416376
PNG
(CHEMBL1210622)
Show SMILES Cc1noc(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H14Cl2N2O2/c1-8-12(9(2)20-18-8)6-14(19)17-7-10-3-4-11(15)5-13(10)16/h3-5H,6-7H2,1-2H3,(H,17,19)
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50415882
PNG
(CHEMBL1094106)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C14H15ClFN3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3-4-11(16)5-13(10)15/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416382
PNG
(CHEMBL1210559)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1C(F)(F)F
Show InChI InChI=1S/C15H15F4N3O/c1-8-12(9(2)22-21-8)6-14(23)20-7-10-3-4-11(16)5-13(10)15(17,18)19/h3-5H,6-7H2,1-2H3,(H,20,23)(H,21,22)
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n/an/a 39.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416386
PNG
(CHEMBL1210500)
Show SMILES Cc1noc(C)c1CCC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C15H16ClFN2O2/c1-9-13(10(2)21-19-9)5-6-15(20)18-8-11-3-4-12(17)7-14(11)16/h3-4,7H,5-6,8H2,1-2H3,(H,18,20)
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n/an/a 63.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416381
PNG
(CHEMBL1210560)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-8-11(9(2)22-21-8)6-14(23)20-7-10-3-4-13(16)12(5-10)15(17,18)19/h3-5H,6-7H2,1-2H3,(H,20,23)(H,21,22)
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n/an/a 63.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50416383
PNG
(CHEMBL1210558)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3-4-11(15)5-13(10)16/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416393
PNG
(CHEMBL1210436)
Show SMILES CC(C)Cc1n[nH]c(C)c1CCC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H23ClFN3O/c1-11(2)8-17-15(12(3)22-23-17)6-7-18(24)21-10-13-4-5-14(20)9-16(13)19/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,24)(H,22,23)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416394
PNG
(CHEMBL1210435)
Show SMILES CC(C)c1n[nH]c(C(C)C)c1CCC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C19H25ClFN3O/c1-11(2)18-15(19(12(3)4)24-23-18)7-8-17(25)22-10-13-5-6-14(21)9-16(13)20/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,22,25)(H,23,24)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416388
PNG
(CHEMBL1210498)
Show SMILES Cc1cnn(C)c1CCC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C15H17ClFN3O/c1-10-8-19-20(2)14(10)5-6-15(21)18-9-11-3-4-12(17)7-13(11)16/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,21)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416385
PNG
(CHEMBL1210503)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C14H16ClN3O/c1-9-13(10(2)18-17-9)7-14(19)16-8-11-4-3-5-12(15)6-11/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50415882
PNG
(CHEMBL1094106)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C14H15ClFN3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3-4-11(16)5-13(10)15/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416374
PNG
(CHEMBL1210501)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1F
Show InChI InChI=1S/C14H15F2N3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3-4-11(15)5-13(10)16/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416392
PNG
(CHEMBL1210437)
Show SMILES Cc1[nH]nc(c1CCC(=O)NCc1ccc(F)cc1Cl)C(C)(C)C
Show InChI InChI=1S/C18H23ClFN3O/c1-11-14(17(23-22-11)18(2,3)4)7-8-16(24)21-10-12-5-6-13(20)9-15(12)19/h5-6,9H,7-8,10H2,1-4H3,(H,21,24)(H,22,23)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416373
PNG
(CHEMBL1210502)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C14H16ClN3O/c1-9-12(10(2)18-17-9)7-14(19)16-8-11-5-3-4-6-13(11)15/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416387
PNG
(CHEMBL1210499)
Show SMILES Cc1cc(CCC(=O)NCc2ccc(F)cc2Cl)n(C)n1
Show InChI InChI=1S/C15H17ClFN3O/c1-10-7-13(20(2)19-10)5-6-15(21)18-9-11-3-4-12(17)8-14(11)16/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,21)
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416389
PNG
(CHEMBL1210440)
Show SMILES Cc1cn[nH]c1CCC(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C14H15ClFN3O/c1-9-7-18-19-13(9)4-5-14(20)17-8-10-2-3-11(16)6-12(10)15/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,18,19)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416384
PNG
(CHEMBL1210504)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C14H16ClN3O/c1-9-13(10(2)18-17-9)7-14(19)16-8-11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416391
PNG
(CHEMBL1210438)
Show SMILES Cc1[nH]nc(c1CCC(=O)NCc1ccc(F)cc1Cl)-c1ccccc1
Show InChI InChI=1S/C20H19ClFN3O/c1-13-17(20(25-24-13)14-5-3-2-4-6-14)9-10-19(26)23-12-15-7-8-16(22)11-18(15)21/h2-8,11H,9-10,12H2,1H3,(H,23,26)(H,24,25)
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n/an/a>1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair