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Patent code US10676433

Compile Data Set for Download or QSAR

Found 355 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398261
PNG
(4-Chloro-1-dimethylcarbamoylmethyl-1H-indole-3-car...)
Show SMILES CN(C)C(=O)Cn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClF2N3O3/c1-25(2)16(27)11-26-10-13(17-14(21)4-3-5-15(17)26)18(28)24-12-19(29)6-8-20(22,23)9-7-19/h3-5,10,29H,6-9,11-12H2,1-2H3,(H,24,28)
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398157
PNG
(4-chloro-N-(((1R,3R)-1-hydroxy-3-methylcyclohexyl)...)
Show SMILES C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)/t13-,20-/m1/s1
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398233
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pip...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-5-3-6-19-20(18)17(14-28(19)13-16-4-1-2-11-26-16)21(29)27-12-15-7-9-22(24,25)10-8-15/h3,5-6,14-16,26H,1-2,4,7-13H2,(H,27,29)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398147
PNG
(4-chloro-N-((1-hydroxy-3-methylcyclohexyl)methyl)-...)
Show SMILES CC1CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398219
PNG
(4-chloro-N-((3,3-difluoro-5-methylcyclohexyl)methy...)
Show SMILES CC1CC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1
Show InChI InChI=1S/C22H28ClF2N3O/c1-14-8-15(10-22(24,25)9-14)11-27-21(29)17-13-28(12-16-4-3-7-26-16)19-6-2-5-18(23)20(17)19/h2,5-6,13-16,26H,3-4,7-12H2,1H3,(H,27,29)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398233
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pip...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-5-3-6-19-20(18)17(14-28(19)13-16-4-1-2-11-26-16)21(29)27-12-15-7-9-22(24,25)10-8-15/h3,5-6,14-16,26H,1-2,4,7-13H2,(H,27,29)
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398117
PNG
(4-chloro-1-(oxetan-3-yl)-N-((1-(4-phenylpiperazin-...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3(CCCCC3)N3CCN(CC3)c3ccccc3)c12)C1COC1
Show InChI InChI=1S/C29H35ClN4O2/c30-25-10-7-11-26-27(25)24(18-34(26)23-19-36-20-23)28(35)31-21-29(12-5-2-6-13-29)33-16-14-32(15-17-33)22-8-3-1-4-9-22/h1,3-4,7-11,18,23H,2,5-6,12-17,19-21H2,(H,31,35)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398141
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC[C@@H]3C[C@H]4C[C@@H]3C=C4)c12)C1COC1
Show InChI InChI=1S/C21H23ClN2O2/c22-18-2-1-3-19-20(18)17(10-24(19)16-11-26-12-16)21(25)23-7-6-15-9-13-4-5-14(15)8-13/h1-5,10,13-16H,6-9,11-12H2,(H,23,25)/t13-,14+,15-/m1/s1
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398259
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(1-...)
Show SMILES CC(C(=O)N(C)C)n1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H26ClF2N3O2/c1-13(20(29)26(2)3)27-12-15(18-16(22)5-4-6-17(18)27)19(28)25-11-14-7-9-21(23,24)10-8-14/h4-6,12-14H,7-11H2,1-3H3,(H,25,28)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398106
PNG
(Preparations of 4-chloro-N-((4,4-difluorocyclohexy...)
Show SMILES COCCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O2/c1-26-10-9-24-12-14(17-15(20)3-2-4-16(17)24)18(25)23-11-13-5-7-19(21,22)8-6-13/h2-4,12-13H,5-11H2,1H3,(H,23,25)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398134
PNG
(4-chloro-1-(oxetan-3-yl)-N-(spiro[2.5]octan-5-ylme...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3CCCC4(CC4)C3)c12)C1COC1
Show InChI InChI=1S/C21H25ClN2O2/c22-17-4-1-5-18-19(17)16(11-24(18)15-12-26-13-15)20(25)23-10-14-3-2-6-21(9-14)7-8-21/h1,4-5,11,14-15H,2-3,6-10,12-13H2,(H,23,25)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398218
PNG
(4-chloro-N-((3,3-difluorocyclohexyl)methyl)-1-(pyr...)
Show SMILES FC1(F)CCCC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C21H26ClF2N3O/c22-17-6-1-7-18-19(17)16(13-27(18)12-15-5-3-9-25-15)20(28)26-11-14-4-2-8-21(23,24)10-14/h1,6-7,13-15,25H,2-5,8-12H2,(H,26,28)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398263
PNG
(4-Chloro-1-dimethylcarbamoylmethyl-1H-indole-3-car...)
Show SMILES CN(C)C(=O)Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClF2N3O2/c1-25(2)17(27)12-26-11-14(18-15(21)4-3-5-16(18)26)19(28)24-10-13-6-8-20(22,23)9-7-13/h3-5,11,13H,6-10,12H2,1-2H3,(H,24,28)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398217
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H26ClF2N3O2/c22-16-5-1-6-17-18(16)15(11-27(17)10-14-4-2-9-25-14)19(28)26-13-20(29)7-3-8-21(23,24)12-20/h1,5-6,11,14,25,29H,2-4,7-10,12-13H2,(H,26,28)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM450521
PNG
(US10676433, Compound 153)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@@H]3CCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H26ClF2N3O/c22-17-4-1-5-18-19(17)16(13-27(18)12-15-3-2-10-25-15)20(28)26-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15,25H,2-3,6-12H2,(H,26,28)/t15-/m0/s1
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM450448
PNG
(US10676433, Compound 158 | US10676433, Compound 76)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H26ClF2N3O/c22-17-4-1-5-18-19(17)16(13-27(18)12-15-3-2-10-25-15)20(28)26-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15,25H,2-3,6-12H2,(H,26,28)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM450448
PNG
(US10676433, Compound 158 | US10676433, Compound 76)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H26ClF2N3O/c22-17-4-1-5-18-19(17)16(13-27(18)12-15-3-2-10-25-15)20(28)26-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15,25H,2-3,6-12H2,(H,26,28)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398071
PNG
(US10323000, Compound 7 | US10676433, Compound 7)
Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCC(F)F)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClF2N2O2/c1-13-4-3-8-20(27,10-13)12-24-19(26)14-11-25(9-7-17(22)23)16-6-2-5-15(21)18(14)16/h2,5-6,11,13,17,27H,3-4,7-10,12H2,1H3,(H,24,26)/t13-,20-/m0/s1
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398073
PNG
(4-Chloro-1-(3,3-difluoro-propyl)-1H-indole-3-carbo...)
Show SMILES FC(F)CCn1cc(C(=O)NCC2CCCC(F)(F)C2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H21ClF4N2O/c20-14-4-1-5-15-17(14)13(11-26(15)8-6-16(21)22)18(27)25-10-12-3-2-7-19(23,24)9-12/h1,4-5,11-12,16H,2-3,6-10H2,(H,25,27)
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398085
PNG
((R)-4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)...)
Show SMILES COCCn1cc(C(=O)NC[C@@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)/t18-/m1/s1
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398146
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCCC3CCCC3)c12)C1COC1
Show InChI InChI=1S/C19H23ClN2O2/c20-16-6-3-7-17-18(16)15(10-22(17)14-11-24-12-14)19(23)21-9-8-13-4-1-2-5-13/h3,6-7,10,13-14H,1-2,4-5,8-9,11-12H2,(H,21,23)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398154
PNG
(Preparations of 4-chloro-N-(((1S,3S)-1-hydroxy-3-m...)
Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)/t13-,20-/m0/s1
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM450530
PNG
(US10676433, Compound 163)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC(=O)N3CCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H24ClF2N3O2/c22-16-3-1-4-17-19(16)15(12-27(17)13-18(28)26-9-2-10-26)20(29)25-11-14-5-7-21(23,24)8-6-14/h1,3-4,12,14H,2,5-11,13H2,(H,25,29)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398102
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(3,3...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398253
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(2-(...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CCN3CCCCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C23H30ClF2N3O/c24-19-5-4-6-20-21(19)18(16-29(20)14-13-28-11-2-1-3-12-28)22(30)27-15-17-7-9-23(25,26)10-8-17/h4-6,16-17H,1-3,7-15H2,(H,27,30)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398254
PNG
(4-Chloro-1-(2-oxo-2-piperidin-1-yl-ethyl)-1H-indol...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC(=O)N3CCCCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C23H28ClF2N3O2/c24-18-5-4-6-19-21(18)17(14-29(19)15-20(30)28-11-2-1-3-12-28)22(31)27-13-16-7-9-23(25,26)10-8-16/h4-6,14,16H,1-3,7-13,15H2,(H,27,31)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398104
PNG
(4-chloro-1-(2-methoxyethyl)-N-((1-phenylcyclohexyl...)
Show SMILES COCCn1cc(C(=O)NCC2(CCCCC2)c2ccccc2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H29ClN2O2/c1-30-16-15-28-17-20(23-21(26)11-8-12-22(23)28)24(29)27-18-25(13-6-3-7-14-25)19-9-4-2-5-10-19/h2,4-5,8-12,17H,3,6-7,13-16,18H2,1H3,(H,27,29)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398105
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-10-9-24-11-13(16-14(20)3-2-4-15(16)24)17(25)23-12-18(26)5-7-19(21,22)8-6-18/h2-4,11,26H,5-10,12H2,1H3,(H,23,25)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398147
PNG
(4-chloro-N-((1-hydroxy-3-methylcyclohexyl)methyl)-...)
Show SMILES CC1CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398158
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(oxe...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C19H21ClF2N2O2/c20-15-2-1-3-16-17(15)14(9-24(16)13-10-26-11-13)18(25)23-8-12-4-6-19(21,22)7-5-12/h1-3,9,12-13H,4-8,10-11H2,(H,23,25)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398176
PNG
(4-chloro-N-(((1R,3R)-1-hydroxy-3-methyl cyclohexyl...)
Show SMILES C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C21H27ClN2O3/c1-14-4-3-8-21(26,10-14)13-23-20(25)16-11-24(15-7-9-27-12-15)18-6-2-5-17(22)19(16)18/h2,5-6,11,14-15,26H,3-4,7-10,12-13H2,1H3,(H,23,25)/t14-,15?,21-/m1/s1
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM450487
PNG
(US10676433, Compound 118)
Show SMILES CN1CC(C1)n1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClF2N3O2/c1-25-9-13(10-25)26-11-14(17-15(21)3-2-4-16(17)26)18(27)24-12-19(28)5-7-20(22,23)8-6-19/h2-4,11,13,28H,5-10,12H2,1H3,(H,24,27)
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US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM450490
PNG
(US10676433, Compound 121)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C3CCNC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H24ClF2N3O/c21-16-2-1-3-17-18(16)15(12-26(17)14-6-9-24-11-14)19(27)25-10-13-4-7-20(22,23)8-5-13/h1-3,12-14,24H,4-11H2,(H,25,27)
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398194
PNG
((R)-4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)...)
Show SMILES OC1(CNC(=O)c2cn(C[C@H]3CCCO3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-4-1-5-17-18(16)15(12-26(17)11-14-3-2-10-29-14)19(27)25-13-20(28)6-8-21(23,24)9-7-20/h1,4-5,12,14,28H,2-3,6-11,13H2,(H,25,27)/t14-/m1/s1
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398221
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCNC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H26ClF2N3O2/c22-16-3-1-4-17-18(16)15(11-27(17)10-14-5-8-25-9-14)19(28)26-13-20(29)6-2-7-21(23,24)12-20/h1,3-4,11,14,25,29H,2,5-10,12-13H2,(H,26,28)
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US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398234
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(pi...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCNC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-4-1-5-19-20(18)17(14-28(19)13-16-3-2-10-26-11-16)21(29)27-12-15-6-8-22(24,25)9-7-15/h1,4-5,14-16,26H,2-3,6-13H2,(H,27,29)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398242
PNG
((R)-4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1...)
Show SMILES CN1[C@@H](Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc23)CCC1=O
Show InChI InChI=1S/C22H26ClF2N3O2/c1-27-15(5-6-19(27)29)12-28-13-16(20-17(23)3-2-4-18(20)28)21(30)26-11-14-7-9-22(24,25)10-8-14/h2-4,13-15H,5-12H2,1H3,(H,26,30)/t15-/m1/s1
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398249
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(2-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CCN3CCCC3=O)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H26ClF2N3O2/c23-17-3-1-4-18-20(17)16(14-28(18)12-11-27-10-2-5-19(27)29)21(30)26-13-15-6-8-22(24,25)9-7-15/h1,3-4,14-15H,2,5-13H2,(H,26,30)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398068
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl) met...)
Show SMILES OC1(CNC(=O)c2cn(CC(F)(F)F)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C18H18ClF5N2O2/c19-12-2-1-3-13-14(12)11(8-26(13)10-18(22,23)24)15(27)25-9-16(28)4-6-17(20,21)7-5-16/h1-3,8,28H,4-7,9-10H2,(H,25,27)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM450410
PNG
(US10676433, Compound 38)
Show SMILES COCCn1cc(C(=O)NCC2(CCOCC2)c2ccc(cc2)C(F)(F)F)c2c(Cl)cccc12
Show InChI InChI=1S/C25H26ClF3N2O3/c1-33-14-11-31-15-19(22-20(26)3-2-4-21(22)31)23(32)30-16-24(9-12-34-13-10-24)17-5-7-18(8-6-17)25(27,28)29/h2-8,15H,9-14,16H2,1H3,(H,30,32)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398255
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((1-...)
Show SMILES CC(C)N1CCCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C24H32ClF2N3O/c1-16(2)30-12-4-5-18(30)14-29-15-19(22-20(25)6-3-7-21(22)29)23(31)28-13-17-8-10-24(26,27)11-9-17/h3,6-7,15-18H,4-5,8-14H2,1-2H3,(H,28,31)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398259
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(1-...)
Show SMILES CC(C(=O)N(C)C)n1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H26ClF2N3O2/c1-13(20(29)26(2)3)27-12-15(18-16(22)5-4-6-17(18)27)19(28)25-11-14-7-9-21(23,24)10-8-14/h4-6,12-14H,7-11H2,1-3H3,(H,25,28)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398105
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-10-9-24-11-13(16-14(20)3-2-4-15(16)24)17(25)23-12-18(26)5-7-19(21,22)8-6-18/h2-4,11,26H,5-10,12H2,1H3,(H,23,25)
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Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398125
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3C[C@@H]4CC[C@H]3C4)c12)C1COC1
Show InChI InChI=1S/C20H23ClN2O2/c21-17-2-1-3-18-19(17)16(9-23(18)15-10-25-11-15)20(24)22-8-14-7-12-4-5-13(14)6-12/h1-3,9,12-15H,4-8,10-11H2,(H,22,24)/t12-,13+,14?/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398128
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES CC(NC(=O)c1cn(C2COC2)c2cccc(Cl)c12)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
Show InChI InChI=1S/C24H29ClN2O2/c1-14(24-8-15-5-16(9-24)7-17(6-15)10-24)26-23(28)19-11-27(18-12-29-13-18)21-4-2-3-20(25)22(19)21/h2-4,11,14-18H,5-10,12-13H2,1H3,(H,26,28)/t14?,15-,16+,17-,24-
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Merck Patent GmbH

US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398133
PNG
(4-chloro-N—(((S)-3, 3-difluorocyclohexyl)meth...)
Show SMILES FC1(F)CCC[C@H](CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C19H21ClF2N2O2/c20-15-4-1-5-16-17(15)14(9-24(16)13-10-26-11-13)18(25)23-8-12-3-2-6-19(21,22)7-12/h1,4-5,9,12-13H,2-3,6-8,10-11H2,(H,23,25)/t12-/m0/s1
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Merck Patent GmbH

US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398133
PNG
(4-chloro-N—(((S)-3, 3-difluorocyclohexyl)meth...)
Show SMILES FC1(F)CCC[C@H](CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C19H21ClF2N2O2/c20-15-4-1-5-16-17(15)14(9-24(16)13-10-26-11-13)18(25)23-8-12-3-2-6-19(21,22)7-12/h1,4-5,9,12-13H,2-3,6-8,10-11H2,(H,23,25)/t12-/m0/s1
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Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398158
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(oxe...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C19H21ClF2N2O2/c20-15-2-1-3-16-17(15)14(9-24(16)13-10-26-11-13)18(25)23-8-12-4-6-19(21,22)7-5-12/h1-3,9,12-13H,4-8,10-11H2,(H,23,25)
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Merck Patent GmbH

US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM398177
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(te...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H23ClF2N2O2/c21-16-2-1-3-17-18(16)15(11-25(17)14-6-9-27-12-14)19(26)24-10-13-4-7-20(22,23)8-5-13/h1-3,11,13-14H,4-10,12H2,(H,24,26)
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Merck Patent GmbH

US Patent


Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM398179
PNG
(US10323000, Compound 116 | US10676433, Compound 11...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H23ClF2N2O2/c21-16-2-1-3-17-18(16)15(12-25(17)11-14-6-9-27-14)19(26)24-10-13-4-7-20(22,23)8-5-13/h1-3,12-14H,4-11H2,(H,24,26)
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Merck Patent GmbH

US Patent


Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...


US Patent US10676433 (2020)

More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%