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PubMed code 26212776

Compile data set for download or QSAR
Found 69 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
Presenilin-1


(Homo sapiens (Human))		BDBM50498583
PNG
(CHEMBL3609639)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)c(Br)ccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H21BrF4N6O2/c1-14-10-34(13-31-14)20-6-3-15(9-22(20)38-2)18-11-36(33-32-18)21-7-4-16-19(8-5-17(26)23(16)27)35(24(21)37)12-25(28,29)30/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498578
PNG
(CHEMBL3609635)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(ccc3ccccc23)N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H25F3N6O2/c1-18-14-36(17-33-18)25-11-8-20(13-27(25)40-2)23-15-38(35-34-23)26-12-9-22-21-6-4-3-5-19(21)7-10-24(22)37(28(26)39)16-29(30,31)32/h3-8,10-11,13-15,17,26H,9,12,16H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498590
PNG
(CHEMBL3609637)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50498590
PNG
(CHEMBL3609637)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498582
PNG
(CHEMBL3609636)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2cc(F)ccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-6-3-16(10-23(21)37-2)19-12-35(32-31-19)22-7-4-17-9-18(26)5-8-20(17)34(24(22)36)13-25(27,28)29/h3,5-6,8-12,14,22H,4,7,13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498580
PNG
(CHEMBL3609638)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cc(F)cc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H21F5N6O2/c1-14-10-34(13-31-14)20-5-3-15(7-23(20)38-2)19-11-36(33-32-19)21-6-4-17-18(27)8-16(26)9-22(17)35(24(21)37)12-25(28,29)30/h3,5,7-11,13,21H,4,6,12H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498588
PNG
(CHEMBL3609633)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1C[C@H](C)c2ccccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C26H25F3N6O2/c1-16-10-23(25(36)34(14-26(27,28)29)21-7-5-4-6-19(16)21)35-13-20(31-32-35)18-8-9-22(24(11-18)37-3)33-12-17(2)30-15-33/h4-9,11-13,15-16,23H,10,14H2,1-3H3/t16-,23-/m0/s1
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498583
PNG
(CHEMBL3609639)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)c(Br)ccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H21BrF4N6O2/c1-14-10-34(13-31-14)20-6-3-15(9-22(20)38-2)18-11-36(33-32-18)21-7-4-16-19(8-5-17(26)23(16)27)35(24(21)37)12-25(28,29)30/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498589
PNG
(CHEMBL3609634)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CSc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H21F3N6O2S/c1-15-10-31(14-28-15)18-8-7-16(9-21(18)35-2)17-11-33(30-29-17)20-12-36-22-6-4-3-5-19(22)32(23(20)34)13-24(25,26)27/h3-11,14,20H,12-13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498578
PNG
(CHEMBL3609635)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(ccc3ccccc23)N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H25F3N6O2/c1-18-14-36(17-33-18)25-11-8-20(13-27(25)40-2)23-15-38(35-34-23)26-12-9-22-21-6-4-3-5-19(21)7-10-24(22)37(28(26)39)16-29(30,31)32/h3-8,10-11,13-15,17,26H,9,12,16H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498581
PNG
(CHEMBL3609626)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H23F3N6O2/c1-16-12-32(15-29-16)21-9-8-18(11-23(21)36-2)19-13-34(31-30-19)22-10-7-17-5-3-4-6-20(17)33(24(22)35)14-25(26,27)28/h3-6,8-9,11-13,15,22H,7,10,14H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498592
PNG
(CHEMBL3609642)
Show SMILES [H][C@@]12CCCC[C@@]1([H])N(Cc1ccccc1)C(=O)C(CC2)n1cc(nn1)-c1ccc(c(OC)c1)-n1cnc(C)c1 |r|
Show InChI InChI=1S/C30H34N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-5,8-9,13-14,16-17,19-20,23,26,28H,6-7,10-12,15,18H2,1-2H3/t23-,26+,28?/m0/s1
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498590
PNG
(CHEMBL3609637)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498591
PNG
(CHEMBL3609640)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ncccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H22F3N7O2/c1-15-11-32(14-29-15)20-7-5-16(10-22(20)36-2)18-12-34(31-30-18)21-8-6-17-19(4-3-9-28-17)33(23(21)35)13-24(25,26)27/h3-5,7,9-12,14,21H,6,8,13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498580
PNG
(CHEMBL3609638)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cc(F)cc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H21F5N6O2/c1-14-10-34(13-31-14)20-5-3-15(7-23(20)38-2)19-11-36(33-32-19)21-6-4-17-18(27)8-16(26)9-22(17)35(24(21)37)12-25(28,29)30/h3,5,7-11,13,21H,4,6,12H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498594
PNG
(CHEMBL3609625)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC(F)F)C1=O
Show InChI InChI=1S/C25H24F2N6O2/c1-16-12-31(15-28-16)21-9-8-18(11-23(21)35-2)19-13-33(30-29-19)22-10-7-17-5-3-4-6-20(17)32(25(22)34)14-24(26)27/h3-6,8-9,11-13,15,22,24H,7,10,14H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498588
PNG
(CHEMBL3609633)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1C[C@H](C)c2ccccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C26H25F3N6O2/c1-16-10-23(25(36)34(14-26(27,28)29)21-7-5-4-6-19(16)21)35-13-20(31-32-35)18-8-9-22(24(11-18)37-3)33-12-17(2)30-15-33/h4-9,11-13,15-16,23H,10,14H2,1-3H3/t16-,23-/m0/s1
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498584
PNG
(CHEMBL3609641)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2cccnc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H22F3N7O2/c1-15-11-32(14-29-15)19-7-6-17(10-21(19)36-2)18-12-34(31-30-18)20-8-5-16-4-3-9-28-22(16)33(23(20)35)13-24(25,26)27/h3-4,6-7,9-12,14,20H,5,8,13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498582
PNG
(CHEMBL3609636)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2cc(F)ccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-6-3-16(10-23(21)37-2)19-12-35(32-31-19)22-7-4-17-9-18(26)5-8-20(17)34(24(22)36)13-25(27,28)29/h3,5-6,8-12,14,22H,4,7,13H2,1-2H3
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498589
PNG
(CHEMBL3609634)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CSc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H21F3N6O2S/c1-15-10-31(14-28-15)18-8-7-16(9-21(18)35-2)17-11-33(30-29-17)20-12-36-22-6-4-3-5-19(22)32(23(20)34)13-24(25,26)27/h3-11,14,20H,12-13H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498579
PNG
(CHEMBL3609628)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C30H28N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-11,13-14,16-17,19-20,28H,12,15,18H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498581
PNG
(CHEMBL3609626)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H23F3N6O2/c1-16-12-32(15-29-16)21-9-8-18(11-23(21)36-2)19-13-34(31-30-19)22-10-7-17-5-3-4-6-20(17)33(24(22)35)14-25(26,27)28/h3-6,8-9,11-13,15,22H,7,10,14H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498593
PNG
(CHEMBL3609627)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC2CC2)C1=O
Show InChI InChI=1S/C27H28N6O2/c1-18-14-31(17-28-18)24-11-10-21(13-26(24)35-2)22-16-33(30-29-22)25-12-9-20-5-3-4-6-23(20)32(27(25)34)15-19-7-8-19/h3-6,10-11,13-14,16-17,19,25H,7-9,12,15H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498596
PNG
(CHEMBL3609622)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2NC1=O
Show InChI InChI=1S/C23H22N6O2/c1-15-12-28(14-24-15)20-9-8-17(11-22(20)31-2)19-13-29(27-26-19)21-10-7-16-5-3-4-6-18(16)25-23(21)30/h3-6,8-9,11-14,21H,7,10H2,1-2H3,(H,25,30)
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498595
PNG
(CHEMBL3609623)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(C)C1=O
Show InChI InChI=1S/C24H24N6O2/c1-16-13-29(15-25-16)21-10-9-18(12-23(21)32-3)19-14-30(27-26-19)22-11-8-17-6-4-5-7-20(17)28(2)24(22)31/h4-7,9-10,12-15,22H,8,11H2,1-3H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498597
PNG
(CHEMBL3609624)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CCF)C1=O
Show InChI InChI=1S/C25H25FN6O2/c1-17-14-30(16-27-17)22-9-8-19(13-24(22)34-2)20-15-32(29-28-20)23-10-7-18-5-3-4-6-21(18)31(12-11-26)25(23)33/h3-6,8-9,13-16,23H,7,10-12H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498592
PNG
(CHEMBL3609642)
Show SMILES [H][C@@]12CCCC[C@@]1([H])N(Cc1ccccc1)C(=O)C(CC2)n1cc(nn1)-c1ccc(c(OC)c1)-n1cnc(C)c1 |r|
Show InChI InChI=1S/C30H34N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-5,8-9,13-14,16-17,19-20,23,26,28H,6-7,10-12,15,18H2,1-2H3/t23-,26+,28?/m0/s1
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498583
PNG
(CHEMBL3609639)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)c(Br)ccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H21BrF4N6O2/c1-14-10-34(13-31-14)20-6-3-15(9-22(20)38-2)18-11-36(33-32-18)21-7-4-16-19(8-5-17(26)23(16)27)35(24(21)37)12-25(28,29)30/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3
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n/an/a 530n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498598
PNG
(CHEMBL3608322)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1(C)CCc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C26H25F3N6O2/c1-17-13-33(16-30-17)22-9-8-19(12-23(22)37-3)20-14-35(32-31-20)25(2)11-10-18-6-4-5-7-21(18)34(24(25)36)15-26(27,28)29/h4-9,12-14,16H,10-11,15H2,1-3H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498594
PNG
(CHEMBL3609625)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC(F)F)C1=O
Show InChI InChI=1S/C25H24F2N6O2/c1-16-12-31(15-28-16)21-9-8-18(11-23(21)35-2)19-13-33(30-29-19)22-10-7-17-5-3-4-6-20(17)32(25(22)34)14-24(26)27/h3-6,8-9,11-13,15,22,24H,7,10,14H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498599
PNG
(CHEMBL3609631)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2cccnc2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-11-10-23(14-28(26)38-2)24-18-36(33-32-24)27-12-9-22-7-3-4-8-25(22)35(29(27)37)17-21-6-5-13-30-15-21/h3-8,10-11,13-16,18-19,27H,9,12,17H2,1-2H3
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n/an/a 880n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498578
PNG
(CHEMBL3609635)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(ccc3ccccc23)N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H25F3N6O2/c1-18-14-36(17-33-18)25-11-8-20(13-27(25)40-2)23-15-38(35-34-23)26-12-9-22-21-6-4-3-5-19(21)7-10-24(22)37(28(26)39)16-29(30,31)32/h3-8,10-11,13-15,17,26H,9,12,16H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498591
PNG
(CHEMBL3609640)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ncccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H22F3N7O2/c1-15-11-32(14-29-15)20-7-5-16(10-22(20)36-2)18-12-34(31-30-18)21-8-6-17-19(4-3-9-28-17)33(23(21)35)13-24(25,26)27/h3-5,7,9-12,14,21H,6,8,13H2,1-2H3
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n/an/a 940n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498579
PNG
(CHEMBL3609628)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C30H28N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-11,13-14,16-17,19-20,28H,12,15,18H2,1-2H3
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n/an/a 1.01E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498587
PNG
(CHEMBL3609629)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccccn2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-12-11-22(15-28(26)38-2)24-18-36(33-32-24)27-13-10-21-7-3-4-9-25(21)35(29(27)37)17-23-8-5-6-14-30-23/h3-9,11-12,14-16,18-19,27H,10,13,17H2,1-2H3
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n/an/a 1.08E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498585
PNG
(CHEMBL3609630)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccncc2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-9-8-23(15-28(26)38-2)24-18-36(33-32-24)27-10-7-22-5-3-4-6-25(22)35(29(27)37)17-21-11-13-30-14-12-21/h3-6,8-9,11-16,18-19,27H,7,10,17H2,1-2H3
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n/an/a 1.19E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498586
PNG
(CHEMBL3609632)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC2(C)COC2)C1=O
Show InChI InChI=1S/C28H30N6O3/c1-19-13-32(18-29-19)24-10-9-21(12-26(24)36-3)22-14-34(31-30-22)25-11-8-20-6-4-5-7-23(20)33(27(25)35)15-28(2)16-37-17-28/h4-7,9-10,12-14,18,25H,8,11,15-17H2,1-3H3
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n/an/a 1.25E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498584
PNG
(CHEMBL3609641)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2cccnc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H22F3N7O2/c1-15-11-32(14-29-15)19-7-6-17(10-21(19)36-2)18-12-34(31-30-18)20-8-5-16-4-3-9-28-22(16)33(23(20)35)13-24(25,26)27/h3-4,6-7,9-12,14,20H,5,8,13H2,1-2H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498593
PNG
(CHEMBL3609627)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC2CC2)C1=O
Show InChI InChI=1S/C27H28N6O2/c1-18-14-31(17-28-18)24-11-10-21(13-26(24)35-2)22-16-33(30-29-22)25-12-9-20-5-3-4-6-23(20)32(27(25)34)15-19-7-8-19/h3-6,10-11,13-14,16-17,19,25H,7-9,12,15H2,1-2H3
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n/an/a 1.58E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498580
PNG
(CHEMBL3609638)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cc(F)cc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H21F5N6O2/c1-14-10-34(13-31-14)20-5-3-15(7-23(20)38-2)19-11-36(33-32-19)21-6-4-17-18(27)8-16(26)9-22(17)35(24(21)37)12-25(28,29)30/h3,5,7-11,13,21H,4,6,12H2,1-2H3
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n/an/a 1.83E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498579
PNG
(CHEMBL3609628)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C30H28N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-11,13-14,16-17,19-20,28H,12,15,18H2,1-2H3
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n/an/a 2.01E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498590
PNG
(CHEMBL3609637)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
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n/an/a 2.61E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498582
PNG
(CHEMBL3609636)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2cc(F)ccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-6-3-16(10-23(21)37-2)19-12-35(32-31-19)22-7-4-17-9-18(26)5-8-20(17)34(24(22)36)13-25(27,28)29/h3,5-6,8-12,14,22H,4,7,13H2,1-2H3
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n/an/a 2.68E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498595
PNG
(CHEMBL3609623)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(C)C1=O
Show InChI InChI=1S/C24H24N6O2/c1-16-13-29(15-25-16)21-10-9-18(12-23(21)32-3)19-14-30(27-26-19)22-11-8-17-6-4-5-7-20(17)28(2)24(22)31/h4-7,9-10,12-15,22H,8,11H2,1-3H3
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n/an/a 3.08E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498597
PNG
(CHEMBL3609624)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CCF)C1=O
Show InChI InChI=1S/C25H25FN6O2/c1-17-14-30(16-27-17)22-9-8-19(13-24(22)34-2)20-15-32(29-28-20)23-10-7-18-5-3-4-6-21(18)31(12-11-26)25(23)33/h3-6,8-9,13-16,23H,7,10-12H2,1-2H3
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n/an/a 3.14E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498597
PNG
(CHEMBL3609624)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CCF)C1=O
Show InChI InChI=1S/C25H25FN6O2/c1-17-14-30(16-27-17)22-9-8-19(13-24(22)34-2)20-15-32(29-28-20)23-10-7-18-5-3-4-6-21(18)31(12-11-26)25(23)33/h3-6,8-9,13-16,23H,7,10-12H2,1-2H3
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n/an/a 3.22E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498581
PNG
(CHEMBL3609626)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H23F3N6O2/c1-16-12-32(15-29-16)21-9-8-18(11-23(21)36-2)19-13-34(31-30-19)22-10-7-17-5-3-4-6-20(17)33(24(22)35)14-25(26,27)28/h3-6,8-9,11-13,15,22H,7,10,14H2,1-2H3
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n/an/a 3.56E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498593
PNG
(CHEMBL3609627)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC2CC2)C1=O
Show InChI InChI=1S/C27H28N6O2/c1-18-14-31(17-28-18)24-11-10-21(13-26(24)35-2)22-16-33(30-29-22)25-12-9-20-5-3-4-6-23(20)32(27(25)34)15-19-7-8-19/h3-6,10-11,13-14,16-17,19,25H,7-9,12,15H2,1-2H3
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n/an/a 3.98E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498595
PNG
(CHEMBL3609623)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(C)C1=O
Show InChI InChI=1S/C24H24N6O2/c1-16-13-29(15-25-16)21-10-9-18(12-23(21)32-3)19-14-30(27-26-19)22-11-8-17-6-4-5-7-20(17)28(2)24(22)31/h4-7,9-10,12-15,22H,8,11H2,1-3H3
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n/an/a 4.06E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498599
PNG
(CHEMBL3609631)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2cccnc2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-11-10-23(14-28(26)38-2)24-18-36(33-32-24)27-12-9-22-7-3-4-8-25(22)35(29(27)37)17-21-6-5-13-30-15-21/h3-8,10-11,13-16,18-19,27H,9,12,17H2,1-2H3
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n/an/a 4.45E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498599
PNG
(CHEMBL3609631)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2cccnc2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-11-10-23(14-28(26)38-2)24-18-36(33-32-24)27-12-9-22-7-3-4-8-25(22)35(29(27)37)17-21-6-5-13-30-15-21/h3-8,10-11,13-16,18-19,27H,9,12,17H2,1-2H3
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n/an/a 4.69E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498596
PNG
(CHEMBL3609622)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2NC1=O
Show InChI InChI=1S/C23H22N6O2/c1-15-12-28(14-24-15)20-9-8-17(11-22(20)31-2)19-13-29(27-26-19)21-10-7-16-5-3-4-6-18(16)25-23(21)30/h3-6,8-9,11-14,21H,7,10H2,1-2H3,(H,25,30)
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n/an/a 4.72E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498589
PNG
(CHEMBL3609634)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CSc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H21F3N6O2S/c1-15-10-31(14-28-15)18-8-7-16(9-21(18)35-2)17-11-33(30-29-17)20-12-36-22-6-4-3-5-19(22)32(23(20)34)13-24(25,26)27/h3-11,14,20H,12-13H2,1-2H3
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n/an/a 4.75E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498587
PNG
(CHEMBL3609629)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccccn2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-12-11-22(15-28(26)38-2)24-18-36(33-32-24)27-13-10-21-7-3-4-9-25(21)35(29(27)37)17-23-8-5-6-14-30-23/h3-9,11-12,14-16,18-19,27H,10,13,17H2,1-2H3
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n/an/a 5.40E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498598
PNG
(CHEMBL3608322)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1(C)CCc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C26H25F3N6O2/c1-17-13-33(16-30-17)22-9-8-19(12-23(22)37-3)20-14-35(32-31-20)25(2)11-10-18-6-4-5-7-21(18)34(24(25)36)15-26(27,28)29/h4-9,12-14,16H,10-11,15H2,1-3H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498585
PNG
(CHEMBL3609630)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccncc2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-9-8-23(15-28(26)38-2)24-18-36(33-32-24)27-10-7-22-5-3-4-6-25(22)35(29(27)37)17-21-11-13-30-14-12-21/h3-6,8-9,11-16,18-19,27H,7,10,17H2,1-2H3
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n/an/a 6.22E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498598
PNG
(CHEMBL3608322)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1(C)CCc2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C26H25F3N6O2/c1-17-13-33(16-30-17)22-9-8-19(12-23(22)37-3)20-14-35(32-31-20)25(2)11-10-18-6-4-5-7-21(18)34(24(25)36)15-26(27,28)29/h4-9,12-14,16H,10-11,15H2,1-3H3
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n/an/a 6.38E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498588
PNG
(CHEMBL3609633)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1C[C@H](C)c2ccccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C26H25F3N6O2/c1-16-10-23(25(36)34(14-26(27,28)29)21-7-5-4-6-19(16)21)35-13-20(31-32-35)18-8-9-22(24(11-18)37-3)33-12-17(2)30-15-33/h4-9,11-13,15-16,23H,10,14H2,1-3H3/t16-,23-/m0/s1
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n/an/a 6.68E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498585
PNG
(CHEMBL3609630)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccncc2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-9-8-23(15-28(26)38-2)24-18-36(33-32-24)27-10-7-22-5-3-4-6-25(22)35(29(27)37)17-21-11-13-30-14-12-21/h3-6,8-9,11-16,18-19,27H,7,10,17H2,1-2H3
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n/an/a 6.75E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50498586
PNG
(CHEMBL3609632)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC2(C)COC2)C1=O
Show InChI InChI=1S/C28H30N6O3/c1-19-13-32(18-29-19)24-10-9-21(12-26(24)36-3)22-14-34(31-30-22)25-11-8-20-6-4-5-7-23(20)33(27(25)35)15-28(2)16-37-17-28/h4-7,9-10,12-14,18,25H,8,11,15-17H2,1-3H3
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n/an/a 7.48E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by ...

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498587
PNG
(CHEMBL3609629)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(Cc2ccccn2)C1=O
Show InChI InChI=1S/C29H27N7O2/c1-20-16-34(19-31-20)26-12-11-22(15-28(26)38-2)24-18-36(33-32-24)27-13-10-21-7-3-4-9-25(21)35(29(27)37)17-23-8-5-6-14-30-23/h3-9,11-12,14-16,18-19,27H,10,13,17H2,1-2H3
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n/an/a 7.57E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498584
PNG
(CHEMBL3609641)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2cccnc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H22F3N7O2/c1-15-11-32(14-29-15)19-7-6-17(10-21(19)36-2)18-12-34(31-30-18)20-8-5-16-4-3-9-28-22(16)33(23(20)35)13-24(25,26)27/h3-4,6-7,9-12,14,20H,5,8,13H2,1-2H3
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n/an/a 8.74E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498594
PNG
(CHEMBL3609625)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC(F)F)C1=O
Show InChI InChI=1S/C25H24F2N6O2/c1-16-12-31(15-28-16)21-9-8-18(11-23(21)35-2)19-13-33(30-29-19)22-10-7-17-5-3-4-6-20(17)32(25(22)34)14-24(26)27/h3-6,8-9,11-13,15,22,24H,7,10,14H2,1-2H3
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n/an/a 8.96E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498592
PNG
(CHEMBL3609642)
Show SMILES [H][C@@]12CCCC[C@@]1([H])N(Cc1ccccc1)C(=O)C(CC2)n1cc(nn1)-c1ccc(c(OC)c1)-n1cnc(C)c1 |r|
Show InChI InChI=1S/C30H34N6O2/c1-21-17-34(20-31-21)27-14-13-24(16-29(27)38-2)25-19-36(33-32-25)28-15-12-23-10-6-7-11-26(23)35(30(28)37)18-22-8-4-3-5-9-22/h3-5,8-9,13-14,16-17,19-20,23,26,28H,6-7,10-12,15,18H2,1-2H3/t23-,26+,28?/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498590
PNG
(CHEMBL3609637)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
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n/an/a 1.29E+4n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells assessed as reduction in IKr current by patchXpress assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498596
PNG
(CHEMBL3609622)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2NC1=O
Show InChI InChI=1S/C23H22N6O2/c1-15-12-28(14-24-15)20-9-8-17(11-22(20)31-2)19-13-29(27-26-19)21-10-7-16-5-3-4-6-18(16)25-23(21)30/h3-6,8-9,11-14,21H,7,10H2,1-2H3,(H,25,30)
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n/an/a 1.76E+4n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498586
PNG
(CHEMBL3609632)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ccccc2N(CC2(C)COC2)C1=O
Show InChI InChI=1S/C28H30N6O3/c1-19-13-32(18-29-19)24-10-9-21(12-26(24)36-3)22-14-34(31-30-22)25-11-8-20-6-4-5-7-23(20)33(27(25)35)15-28(2)16-37-17-28/h4-7,9-10,12-14,18,25H,8,11,15-17H2,1-3H3
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n/an/a 1.81E+4n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50498591
PNG
(CHEMBL3609640)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2ncccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C24H22F3N7O2/c1-15-11-32(14-29-15)20-7-5-16(10-22(20)36-2)18-12-34(31-30-18)21-8-6-17-19(4-3-9-28-17)33(23(21)35)13-24(25,26)27/h3-5,7,9-12,14,21H,6,8,13H2,1-2H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK cells by MK-499 radioligand displacement assay

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50498590
PNG
(CHEMBL3609637)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)

Bioorg Med Chem Lett 25: 3488-94 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%