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PubMed code 22078214

Compile data set for download or QSAR
Found 29 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))		BDBM50359218
PNG
(CHEMBL1923313)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccccc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H26F2N6O/c1-4-35-27(38)24-26(37-17-29(2,3)34-28(35)37)36(16-18-10-12-21(30)22(31)14-18)25(33-24)20-11-13-23(32-15-20)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359221
PNG
(CHEMBL1923316)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(C)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O/c1-5-36-28(39)25-27(38-17-30(3,4)35-29(36)38)37(16-19-9-11-22(31)23(32)14-19)26(34-25)21-10-12-24(33-15-21)20-8-6-7-18(2)13-20/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359223
PNG
(CHEMBL1923318)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(F)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-8-10-21(31)22(32)12-17)25(34-24)19-9-11-23(33-14-19)18-6-5-7-20(30)13-18/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359225
PNG
(CHEMBL1923320)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(C)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O/c1-5-36-28(39)25-27(38-17-30(3,4)35-29(36)38)37(16-19-8-12-22(31)23(32)14-19)26(34-25)21-11-13-24(33-15-21)20-9-6-18(2)7-10-20/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359227
PNG
(CHEMBL1923322)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-5-11-21(31)22(32)13-17)25(34-24)19-8-12-23(33-14-19)18-6-9-20(30)10-7-18/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359231
PNG
(CHEMBL1923323)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(OC)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O2/c1-5-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-6-12-22(31)23(32)14-18)26(34-25)20-9-13-24(33-15-20)19-7-10-21(40-4)11-8-19/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359219
PNG
(CHEMBL1923314)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccccc3F)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-9-11-21(31)22(32)13-17)25(34-24)18-10-12-23(33-14-18)19-7-5-6-8-20(19)30/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359230
PNG
(CHEMBL1923326)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cc(F)cc(F)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H24F4N6O/c1-4-37-27(40)24-26(39-15-29(2,3)36-28(37)39)38(14-16-5-7-21(32)22(33)9-16)25(35-24)17-6-8-23(34-13-17)18-10-19(30)12-20(31)11-18/h5-13H,4,14-15H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359212
PNG
(CHEMBL1923307)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-19-10-15-23(31)24(32)16-19)26(33-25)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359217
PNG
(CHEMBL1923312)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2cc(F)cc(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-19-14-23(31)16-24(32)15-19)26(33-25)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359229
PNG
(CHEMBL1923325)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(F)cc3F)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H24F4N6O/c1-4-37-27(40)24-26(39-15-29(2,3)36-28(37)39)38(14-16-5-9-20(31)22(33)11-16)25(35-24)17-6-10-23(34-13-17)19-8-7-18(30)12-21(19)32/h5-13H,4,14-15H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359220
PNG
(CHEMBL1923315)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccccc3OC)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O2/c1-5-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-10-12-21(31)22(32)14-18)26(34-25)19-11-13-23(33-15-19)20-8-6-7-9-24(20)40-4/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359222
PNG
(CHEMBL1923317)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(c3)C(F)(F)F)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H25F5N6O/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-8-10-21(31)22(32)12-17)25(37-24)19-9-11-23(36-14-19)18-6-5-7-20(13-18)30(33,34)35/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359211
PNG
(CHEMBL1923306)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2cc(F)cc(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-20-14-24(32)16-25(33)15-20)28(35-27)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359214
PNG
(CHEMBL1923309)
Show SMILES CCN1C(=O)c2nc(-c3ccc(cc3)-c3ccccc3)n(Cc3ccc(F)c(F)c3)c2N2CCC(C)(C)N=C12 |t:41|
Show InChI InChI=1S/C31H29F2N5O/c1-4-36-29(39)26-28(37-17-16-31(2,3)35-30(36)37)38(19-20-10-15-24(32)25(33)18-20)27(34-26)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-15,18H,4,16-17,19H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359224
PNG
(CHEMBL1923319)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(OC(F)(F)F)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H25F5N6O2/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-8-10-21(31)22(32)12-17)25(37-24)19-9-11-23(36-14-19)18-6-5-7-20(13-18)43-30(33,34)35/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM50359212
PNG
(CHEMBL1923307)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-19-10-15-23(31)24(32)16-19)26(33-25)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in rat whole blood

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359226
PNG
(CHEMBL1923321)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(cc3)C(F)(F)F)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H25F5N6O/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-5-11-21(31)22(32)13-17)25(37-24)19-8-12-23(36-14-19)18-6-9-20(10-7-18)30(33,34)35/h5-14H,4,15-16H2,1-3H3
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n/an/a 137n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359204
PNG
(CHEMBL1923299)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-20-10-15-24(32)25(33)16-20)28(35-27)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1
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n/an/a 178n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359207
PNG
(CHEMBL1923302)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)cc2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H30FN5O/c1-4-35-30(38)27-29(37-19-26(20(2)3)33-31(35)37)36(18-21-10-16-25(32)17-11-21)28(34-27)24-14-12-23(13-15-24)22-8-6-5-7-9-22/h5-17,20,26H,4,18-19H2,1-3H3/t26-/m0/s1
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n/an/a 237n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359206
PNG
(CHEMBL1923301)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2cccc(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H30FN5O/c1-4-35-30(38)27-29(37-19-26(20(2)3)33-31(35)37)36(18-21-9-8-12-25(32)17-21)28(34-27)24-15-13-23(14-16-24)22-10-6-5-7-11-22/h5-17,20,26H,4,18-19H2,1-3H3/t26-/m0/s1
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n/an/a 269n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359215
PNG
(CHEMBL1923310)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)cc2)C1=O |t:3|
Show InChI InChI=1S/C30H28FN5O/c1-4-34-28(37)25-27(36-19-30(2,3)33-29(34)36)35(18-20-10-16-24(31)17-11-20)26(32-25)23-14-12-22(13-15-23)21-8-6-5-7-9-21/h5-17H,4,18-19H2,1-3H3
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n/an/a 276n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359213
PNG
(CHEMBL1923308)
Show SMILES CCN1C2=NC3(CN2c2c(nc(-c4ccc(cc4)-c4ccccc4)n2Cc2ccc(F)c(F)c2)C1=O)CCCCC3 |t:3|
Show InChI InChI=1S/C33H31F2N5O/c1-2-38-31(41)28-30(40-21-33(37-32(38)40)17-7-4-8-18-33)39(20-22-11-16-26(34)27(35)19-22)29(36-28)25-14-12-24(13-15-25)23-9-5-3-6-10-23/h3,5-6,9-16,19H,2,4,7-8,17-18,20-21H2,1H3
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n/an/a 388n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359216
PNG
(CHEMBL1923311)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)cc2F)C1=O |t:3|
Show InChI InChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-22-14-15-23(31)16-24(22)32)26(33-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16H,4,17-18H2,1-3H3
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n/an/a 700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359209
PNG
(CHEMBL1923304)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccc(F)cc2F)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-23-14-15-24(32)16-25(23)33)28(35-27)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1
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n/an/a 845n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359208
PNG
(CHEMBL1923303)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2cccc(F)c2F)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-25(19(2)3)34-31(36)38)37(17-23-11-8-12-24(32)26(23)33)28(35-27)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t25-/m0/s1
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n/an/a 870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359205
PNG
(CHEMBL1923300)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2ccccc2F)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H30FN5O/c1-4-35-30(38)27-29(37-19-26(20(2)3)33-31(35)37)36(18-24-12-8-9-13-25(24)32)28(34-27)23-16-14-22(15-17-23)21-10-6-5-7-11-21/h5-17,20,26H,4,18-19H2,1-3H3/t26-/m0/s1
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n/an/a 937n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359210
PNG
(CHEMBL1923305)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)-c3ccccc3)n2Cc2cc(F)ccc2F)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-23-16-24(32)14-15-25(23)33)28(35-27)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1
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n/an/a 1.04E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50359228
PNG
(CHEMBL1923324)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(OC(F)(F)F)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H25F5N6O2/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-5-11-21(31)22(32)13-17)25(37-24)19-8-12-23(36-14-19)18-6-9-20(10-7-18)43-30(33,34)35/h5-14H,4,15-16H2,1-3H3
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n/an/a 1.94E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...

Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%