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Compile Data Set for Download or QSAR

Found 523 hits Enz. Inhib. hit(s) with Target = 'Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185404
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-1-...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H]2[C@H](CNS(=O)(=O)N2C2CC2)C1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2N2O4S2/c23-15-1-6-18(7-2-15)32(28,29)22(19-11-16(24)3-8-20(19)25)10-9-21-14(12-22)13-26-33(30,31)27(21)17-4-5-17/h1-3,6-8,11,14,17,21,26H,4-5,9-10,12-13H2/t14-,21-,22+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185410
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CCC1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClF2NO4S2/c1-2-17-11-14-13-22(10-9-21(14)26-32(17,29)30,19-12-16(24)5-8-20(19)25)31(27,28)18-6-3-15(23)4-7-18/h3-8,12,14,17,21,26H,2,9-11,13H2,1H3/t14-,17?,21+,22-/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185411
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CC1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClF2NO4S2/c1-13-10-14-12-21(9-8-20(14)25-31(13,28)29,18-11-16(23)4-7-19(18)24)30(26,27)17-5-2-15(22)3-6-17/h2-7,11,13-14,20,25H,8-10,12H2,1H3/t13?,14-,20+,21-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50410179
PNG
(CHEMBL2096800)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C72H123N13O17/c1-28-42(13)52(76-56(88)48(38(5)6)74-57(89)49(39(7)8)78-63(95)69(19,20)82-46(86)35-73-55(87)47(37(3)4)81-67(99)102-68(16,17)18)61(93)84-71(23,24)65(97)80-54(44(15)101-36-45-33-31-30-32-34-45)59(91)75-51(41(11)12)60(92)83-70(21,22)64(96)79-50(40(9)10)58(90)77-53(43(14)29-2)62(94)85-72(25,26)66(98)100-27/h30-34,37-44,47-54H,28-29,35-36H2,1-27H3,(H,73,87)(H,74,89)(H,75,91)(H,76,88)(H,77,90)(H,78,95)(H,79,96)(H,80,97)(H,81,99)(H,82,86)(H,83,92)(H,84,93)(H,85,94)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185407
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-3-...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H]2NS(=O)(=O)N(C[C@@H]2C1)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2N2O4S2/c23-15-1-6-18(7-2-15)32(28,29)22(19-11-16(24)3-8-20(19)25)10-9-21-14(12-22)13-27(17-4-5-17)33(30,31)26-21/h1-3,6-8,11,14,17,21,26H,4-5,9-10,12-13H2/t14-,21-,22+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135575
PNG
((S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-meth...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(cc[nH]c3=O)c2)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C29H24F2N4O3/c1-16(13-17-7-10-22(30)23(31)14-17)27(36)34-26-29(38)35(2)24-6-4-3-5-21(24)25(33-26)19-8-9-20-18(15-19)11-12-32-28(20)37/h3-12,14-16,26H,13H2,1-2H3,(H,32,37)(H,34,36)/t16-,26+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185414
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CCCC1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26ClF2NO4S2/c1-2-3-19-12-15-14-23(11-10-22(15)27-33(19,30)31,20-13-17(25)6-9-21(20)26)32(28,29)18-7-4-16(24)5-8-18/h4-9,13,15,19,22,27H,2-3,10-12,14H2,1H3/t15-,19?,22+,23-/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185405
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-3-...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H]2NS(=O)(=O)N(C[C@@H]2C1)C1CCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2N2O4S2/c24-16-4-7-19(8-5-16)33(29,30)23(20-12-17(25)6-9-21(20)26)11-10-22-15(13-23)14-28(18-2-1-3-18)34(31,32)27-22/h4-9,12,15,18,22,27H,1-3,10-11,13-14H2/t15-,22-,23+/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135589
PNG
((S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-meth...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3C(=O)NCCc3c2)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C29H26F2N4O3/c1-16(13-17-7-10-22(30)23(31)14-17)27(36)34-26-29(38)35(2)24-6-4-3-5-21(24)25(33-26)19-8-9-20-18(15-19)11-12-32-28(20)37/h3-10,14-16,26H,11-13H2,1-2H3,(H,32,37)(H,34,36)/t16-,26+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185413
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-6-...)
Show SMILES CCN1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClF2N2O4S2/c1-2-26-13-14-12-21(10-9-20(14)25-32(26,29)30,18-11-16(23)5-8-19(18)24)31(27,28)17-6-3-15(22)4-7-17/h3-8,11,14,20,25H,2,9-10,12-13H2,1H3/t14-,20-,21+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185408
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-6-...)
Show SMILES CC(C)N1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H25ClF2N2O4S2/c1-14(2)27-13-15-12-22(10-9-21(15)26-33(27,30)31,19-11-17(24)5-8-20(19)25)32(28,29)18-6-3-16(23)4-7-18/h3-8,11,14-15,21,26H,9-10,12-13H2,1-2H3/t15-,21-,22+/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135578
PNG
(4-{3-[(S)-3-(3,4-Difluoro-phenyl)-2-methyl-propion...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(cc2)C(N)=O)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C27H24F2N4O3/c1-15(13-16-7-12-20(28)21(29)14-16)26(35)32-25-27(36)33(2)22-6-4-3-5-19(22)23(31-25)17-8-10-18(11-9-17)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35)/t15-,25?/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50171224
PNG
(CHEMBL196215 | Cyclic sulfamide)
Show SMILES FC(F)(F)CN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2cc(\C=C\CN3CCC(CC3)C(F)(F)F)ccc2C1
Show InChI InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185406
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CCC1C[C@@H]2C[C@](CC[C@@H]2CS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2O4S2/c1-2-19-11-16-13-23(10-9-15(16)14-31(19,27)28,21-12-18(25)5-8-22(21)26)32(29,30)20-6-3-17(24)4-7-20/h3-8,12,15-16,19H,2,9-11,13-14H2,1H3/t15-,16-,19?,23-/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185412
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-6-...)
Show SMILES CN1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClF2N2O4S2/c1-25-12-13-11-20(9-8-19(13)24-31(25,28)29,17-10-15(22)4-7-18(17)23)30(26,27)16-5-2-14(21)3-6-16/h2-7,10,13,19,24H,8-9,11-12H2,1H3/t13-,19-,20+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135579
PNG
((S)-N-[(S)-5-Benzo[1,3]dioxol-5-yl-1-(2-hydroxy-et...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3OCOc3c2)c2ccccc2N(CCO)C1=O
Show InChI InChI=1S/C28H25F2N3O5/c1-16(12-17-6-8-20(29)21(30)13-17)27(35)32-26-28(36)33(10-11-34)22-5-3-2-4-19(22)25(31-26)18-7-9-23-24(14-18)38-15-37-23/h2-9,13-14,16,26,34H,10-12,15H2,1H3,(H,32,35)/t16-,26+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50171213
PNG
(CHEMBL194788 | Cyclic sulfamide)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1[C@H]2CC[C@@H]1Cc1cc(\C=C\CN3CCOCC3)ccc1C2
Show InChI InChI=1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+/t19-,20+,24?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50157959
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-((E)-3-morph...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(\C=C\CN3CCOCC3)ccc1C2
Show InChI InChI=1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185409
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-6-...)
Show SMILES CCCN1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H25ClF2N2O4S2/c1-2-11-27-14-15-13-22(10-9-21(15)26-33(27,30)31,19-12-17(24)5-8-20(19)25)32(28,29)18-6-3-16(23)4-7-18/h3-8,12,15,21,26H,2,9-11,13-14H2,1H3/t15-,21-,22+/m0/s1
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n/an/a 1.17n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135584
PNG
((S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-meth...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)occc3=O)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C29H23F2N3O4/c1-16(13-17-7-10-21(30)22(31)14-17)28(36)33-27-29(37)34(2)23-6-4-3-5-19(23)26(32-27)18-8-9-20-24(35)11-12-38-25(20)15-18/h3-12,14-16,27H,13H2,1-2H3,(H,33,36)/t16-,27+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50185403
PNG
((+/-)-(4aS,6R,8aS)-3-tert-butyl-6-(4-chloro-benzen...)
Show SMILES CC(C)(C)N1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H27ClF2N2O4S2/c1-22(2,3)28-14-15-13-23(11-10-21(15)27-34(28,31)32,19-12-17(25)6-9-20(19)26)33(29,30)18-7-4-16(24)5-8-18/h4-9,12,15,21,27H,10-11,13-14H2,1-3H3/t15-,21-,23+/m0/s1
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n/an/a 1.39n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135582
PNG
((S)-N-((S)-5-Benzo[1,3]dioxol-5-yl-2-oxo-2,3-dihyd...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3OCOc3c2)c2ccccc2NC1=O
Show InChI InChI=1S/C26H21F2N3O4/c1-14(10-15-6-8-18(27)19(28)11-15)25(32)31-24-26(33)29-20-5-3-2-4-17(20)23(30-24)16-7-9-21-22(12-16)35-13-34-21/h2-9,11-12,14,24H,10,13H2,1H3,(H,29,33)(H,31,32)/t14-,24+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135586
PNG
((S)-N-((S)-5-Benzo[1,3]dioxol-5-yl-1-methylcarbamo...)
Show SMILES CNC(=O)CN1c2ccccc2C(=N[C@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26F2N4O5/c1-16(11-17-7-9-20(30)21(31)12-17)28(37)34-27-29(38)35(14-25(36)32-2)22-6-4-3-5-19(22)26(33-27)18-8-10-23-24(13-18)40-15-39-23/h3-10,12-13,16,27H,11,14-15H2,1-2H3,(H,32,36)(H,34,37)/t16-,27+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50171219
PNG
(CHEMBL198301 | Cyclic sulfamide)
Show SMILES CCCN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2cc(\C=C\CN3CCC(CC3)C(F)(F)F)ccc2C1
Show InChI InChI=1S/C26H36F3N3O2S/c1-2-11-32-18-25(30-35(32,33)34)23-7-8-24(25)17-21-15-19(5-6-20(21)16-23)4-3-12-31-13-9-22(10-14-31)26(27,28)29/h3-6,15,22-24,30H,2,7-14,16-18H2,1H3/b4-3+/t23-,24+,25+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/s2
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/s2
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135591
PNG
((S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-meth...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3C(=O)CCCc3c2)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C30H27F2N3O3/c1-17(14-18-10-13-23(31)24(32)15-18)29(37)34-28-30(38)35(2)25-8-4-3-7-22(25)27(33-28)20-11-12-21-19(16-20)6-5-9-26(21)36/h3-4,7-8,10-13,15-17,28H,5-6,9,14H2,1-2H3,(H,34,37)/t17-,28+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50189039
PNG
(4-(4-(1-(4-chloro-N-(2,5-difluorophenyl)phenylsulf...)
Show SMILES CC(N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(cc1OCCCN1CCCC1)C(=O)c1ccc(COC(=O)NCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
Show InChI InChI=1S/C51H61ClF2N6O8S2/c1-34(60(44-31-39(53)19-23-42(44)54)70(65,66)40-20-17-38(52)18-21-40)41-22-16-37(30-45(41)67-29-9-28-59-26-7-8-27-59)49(62)36-14-12-35(13-15-36)32-68-51(64)56-25-6-2-5-24-55-47(61)11-4-3-10-46-48-43(33-69-46)57-50(63)58-48/h12-23,30-31,34,43,46,48H,2-11,24-29,32-33H2,1H3,(H,55,61)(H,56,64)(H2,57,58,63)/t34?,43-,46-,48-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of beta amyloid protein 40 production


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129273
PNG
(CHEMBL3629744)
Show SMILES CP1(=O)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1/C22H22ClF2O6PS/c1-32(26)30-12-21(13-31-32)9-2-10-22(33(27,28)15-5-3-14(23)4-6-15)18(21)11-29-20-17(25)8-7-16(24)19(20)22/h3-8,18H,2,9-13H2,1H3/t18-,21?,22-,32?/s2
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50186575
PNG
(CHEMBL377206 | cis-methyl 4-(3-(4-chlorophenylsulf...)
Show SMILES COC(=O)CCC[C@@H]1CCC[C@](C1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2O4S/c1-30-22(27)6-2-4-16-5-3-13-23(15-16,20-14-18(25)9-12-21(20)26)31(28,29)19-10-7-17(24)8-11-19/h7-12,14,16H,2-6,13,15H2,1H3/t16-,23+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase expressed in SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50166702
PNG
(2-(1-(4-chlorophenylsulfonyl)cyclohexyl)-1,4-diflu...)
Show SMILES Fc1ccc(F)c(c1)C1(CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClF2O2S/c19-13-4-7-15(8-5-13)24(22,23)18(10-2-1-3-11-18)16-12-14(20)6-9-17(16)21/h4-9,12H,1-3,10-11H2
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129269
PNG
(CHEMBL3629738)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@@]3(CCOC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H21ClF2O4S/c23-14-2-4-15(5-3-14)30(26,27)22-9-1-8-21(10-11-28-13-21)18(22)12-29-20-17(25)7-6-16(24)19(20)22/h2-7,18H,1,8-13H2/t18-,21+,22-/s2
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50171215
PNG
(CHEMBL198302 | Cyclic sulfamide)
Show SMILES FC(F)(F)CN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2cc(\C=C\CN3CCOCC3)ccc2C1
Show InChI InChI=1S/C23H30F3N3O3S/c24-23(25,26)16-29-15-22(27-33(29,30)31)20-5-6-21(22)14-19-12-17(3-4-18(19)13-20)2-1-7-28-8-10-32-11-9-28/h1-4,12,20-21,27H,5-11,13-16H2/b2-1+/t20-,21+,22+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135581
PNG
((S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-meth...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3C(=O)CCc3c2)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C29H25F2N3O3/c1-16(13-17-7-11-22(30)23(31)14-17)28(36)33-27-29(37)34(2)24-6-4-3-5-21(24)26(32-27)19-8-10-20-18(15-19)9-12-25(20)35/h3-8,10-11,14-16,27H,9,12-13H2,1-2H3,(H,33,36)/t16-,27+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135590
PNG
((S)-N-[(S)-5-Benzo[1,3]dioxol-5-yl-2-oxo-1-(3-oxo-...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3OCOc3c2)c2ccccc2N(CCC(C)=O)C1=O
Show InChI InChI=1S/C30H27F2N3O5/c1-17(13-19-7-9-22(31)23(32)14-19)29(37)34-28-30(38)35(12-11-18(2)36)24-6-4-3-5-21(24)27(33-28)20-8-10-25-26(15-20)40-16-39-25/h3-10,14-15,17,28H,11-13,16H2,1-2H3,(H,34,37)/t17-,28+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50171223
PNG
(CHEMBL195551 | Cyclic sulfamide)
Show SMILES CC(=O)N1CCN(C\C=C\c2ccc3C[C@@H]4CC[C@H](Cc3c2)[C@@]42CN(CC(F)(F)F)S(=O)(=O)N2)CC1
Show InChI InChI=1S/C25H33F3N4O3S/c1-18(33)31-11-9-30(10-12-31)8-2-3-19-4-5-20-14-22-6-7-23(15-21(20)13-19)24(22)16-32(17-25(26,27)28)36(34,35)29-24/h2-5,13,22-23,29H,6-12,14-17H2,1H3/b3-2+/t22-,23+,24+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against gamma-secretase in whole cell SH-SY5Y assay


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135588
PNG
((S)-3-(3,4-Difluoro-phenyl)-N-[(S)-5-(2,3-dihydro-...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3OCCOc3c2)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C28H25F2N3O4/c1-16(13-17-7-9-20(29)21(30)14-17)27(34)32-26-28(35)33(2)22-6-4-3-5-19(22)25(31-26)18-8-10-23-24(15-18)37-12-11-36-23/h3-10,14-16,26H,11-13H2,1-2H3,(H,32,34)/t16-,26+/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM28986
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50158012
PNG
(CHEMBL183351 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)CN3CCN(CC3)c3ccccc3)ccc1C2
Show InChI InChI=1S/C29H33ClN4O3S2/c30-26-10-11-28(38-26)39(36,37)32-29-21-6-7-22(29)17-23-18-24(9-8-20(23)16-21)31-27(35)19-33-12-14-34(15-13-33)25-4-2-1-3-5-25/h1-5,8-11,18,21-22,29,32H,6-7,12-17,19H2,(H,31,35)
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50036330
PNG
(CHEMBL3353090)
Show SMILES COc1cc(Nc2nc(nn2C)-c2ccc(c(OC)c2)-n2cnc(C)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O2/c1-13-11-31(12-26-13)18-6-5-14(7-19(18)33-4)20-28-21(30(2)29-20)27-16-8-15(22(23,24)25)9-17(10-16)32-3/h5-12H,1-4H3,(H,27,28,29)
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n/an/a 5n/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase assessed as reduction in Abeta42 level


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129273
PNG
(CHEMBL3629744)
Show SMILES CP1(=O)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1/C22H22ClF2O6PS/c1-32(26)30-12-21(13-31-32)9-2-10-22(33(27,28)15-5-3-14(23)4-6-15)18(21)11-29-20-17(25)8-7-16(24)19(20)22/h3-8,18H,2,9-13H2,1H3/t18-,21?,22-,32?/s2
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50157998
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-(2-morpholin...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2
Show InChI InChI=1S/C23H29ClN2O4S2/c24-21-5-6-22(31-21)32(27,28)25-23-17-1-2-18(23)14-19-15-20(4-3-16(19)13-17)30-12-9-26-7-10-29-11-8-26/h3-6,15,17-18,23,25H,1-2,7-14H2
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129278
PNG
(CHEMBL3629742)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)CCSCC3
Show InChI InChI=1/C23H23ClF2O3S2/c24-15-2-4-16(5-3-15)31(27,28)23-9-1-8-22(10-12-30-13-11-22)19(23)14-29-21-18(26)7-6-17(25)20(21)23/h2-7,19H,1,8-14H2/t19-,23-/s2
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50157959
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-((E)-3-morph...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(\C=C\CN3CCOCC3)ccc1C2
Show InChI InChI=1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/s2
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50135577
PNG
((S)-N-((S)-5-Benzo[1,3]dioxol-5-yl-1-dimethylcarba...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3OCOc3c2)c2ccccc2N(CC(=O)N(C)C)C1=O
Show InChI InChI=1S/C30H28F2N4O5/c1-17(12-18-8-10-21(31)22(32)13-18)29(38)34-28-30(39)36(15-26(37)35(2)3)23-7-5-4-6-20(23)27(33-28)19-9-11-24-25(14-19)41-16-40-24/h4-11,13-14,17,28H,12,15-16H2,1-3H3,(H,34,38)/t17-,28+/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50101747
PNG
(CHEMBL3394946)
Show SMILES C[C@H](N1CCn2c(ccc(-n3cnc(C)c3)c2=O)C1=O)c1cn(C)c2ccc(cc12)C(F)(F)F
Show InChI InChI=1/C24H22F3N5O2/c1-14-11-30(13-28-14)20-6-7-21-23(34)31(8-9-32(21)22(20)33)15(2)18-12-29(3)19-5-4-16(10-17(18)19)24(25,26)27/h4-7,10-13,15H,8-9H2,1-3H3/t15-/s2
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Pfizer Worldwide Research& Development, 610 Main Street, Cambridge, MA 02139, USA. Electronic address: martin.pettersson@pfizer.com.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 lev...


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50129269
PNG
(CHEMBL3629738)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@@]3(CCOC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H21ClF2O4S/c23-14-2-4-15(5-3-14)30(26,27)22-9-1-8-21(10-11-28-13-21)18(22)12-29-20-17(25)7-6-16(24)19(20)22/h2-7,18H,1,8-13H2/t18-,21+,22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)

More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50158017
PNG
(CHEMBL180384 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)CN3CCCCC3)ccc1C2
Show InChI InChI=1S/C24H30ClN3O3S2/c25-21-8-9-23(32-21)33(30,31)27-24-17-4-5-18(24)13-19-14-20(7-6-16(19)12-17)26-22(29)15-28-10-2-1-3-11-28/h6-9,14,17-18,24,27H,1-5,10-13,15H2,(H,26,29)
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Citation and Details
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens-Homo sapiens (human))
BDBM50096851
PNG
(CHEMBL3580774)
Show SMILES C[C@@H](COc1ccc(F)cc1[C@@H](C)C(F)(F)F)N1CCn2c(ccc(-n3cnc(C)c3)c2=O)C1=O
Show InChI InChI=1/C24H24F4N4O3/c1-14-11-30(13-29-14)19-5-6-20-23(34)31(8-9-32(20)22(19)33)15(2)12-35-21-7-4-17(25)10-18(21)16(3)24(26,27)28/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3/t15-,16+/s2
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Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production...


Citation and Details
More data for this
Ligand-Target Pair
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