Compile Data Set for Download or QSAR
Found 97 Enz. Inhib. hit(s) with all data for entry = 50040680
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50393088(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
Affinity DataKi:  7.5nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398267(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
Affinity DataKi:  78nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398264(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Affinity DataKi:  370nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398261(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
Affinity DataKi:  740nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398263(CHEMBL2177914)
Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
Affinity DataKi:  770nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398265(CHEMBL2177904)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
Affinity DataKi:  790nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398262(CHEMBL2177917)
Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
Affinity DataKi:  1.70E+3nMAssay Description:Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398266(CHEMBL2177305)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
Affinity DataIC50: 0.150nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50393088(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
Affinity DataIC50: 0.160nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398268(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
Affinity DataIC50: 0.380nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398267(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
Affinity DataIC50: 0.760nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50393089(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
Affinity DataIC50: 1.80nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398281(CHEMBL2177308)
Show SMILES NC1=NC(c2ccccc12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)(F)F
Show InChI InChI=1S/C24H16F3N5/c25-24(26,27)21-11-18(8-9-31-21)23(20-7-2-1-6-19(20)22(28)32-23)17-5-3-4-15(10-17)16-12-29-14-30-13-16/h1-14H,(H2,28,32)
Affinity DataIC50: 2.10nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50393088(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
Affinity DataIC50: 2.40nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398266(CHEMBL2177305)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398268(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
Affinity DataIC50: 2.60nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Mus musculus (Mouse))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50393088(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
Affinity DataIC50: 2.60nMAssay Description:Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISAMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398262(CHEMBL2177917)
Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
Affinity DataIC50: 2.90nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398273(CHEMBL2177915)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(N)c2c1cccc2F)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35)
Affinity DataIC50: 3nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398271(CHEMBL2177918)
Show SMILES COc1c(C)cc(cc1C#N)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C27H20FN5O/c1-16-9-21(11-18(12-29)25(16)34-2)27(22-7-4-8-23(28)24(22)26(30)33-27)20-6-3-5-17(10-20)19-13-31-15-32-14-19/h3-11,13-15H,1-2H3,(H2,30,33)
Affinity DataIC50: 3.40nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Mus musculus (Mouse))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398267(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
Affinity DataIC50: 3.40nMAssay Description:Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISAMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398269(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
Affinity DataIC50: 4nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398267(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
Affinity DataIC50: 6.10nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398273(CHEMBL2177915)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(N)c2c1cccc2F)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35)
Affinity DataIC50: 6.5nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50393089(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
Affinity DataIC50: 8.30nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398265(CHEMBL2177904)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
Affinity DataIC50: 8.30nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398263(CHEMBL2177914)
Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
Affinity DataIC50: 8.60nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398270(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
Affinity DataIC50: 9.10nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398265(CHEMBL2177904)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
Affinity DataIC50: 11nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398276(CHEMBL2177910)
Show SMILES Cc1cc(cc(C)n1)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5/c1-15-9-20(10-16(2)30-15)25(21-7-4-8-22(26)23(21)24(27)31-25)19-6-3-5-17(11-19)18-12-28-14-29-13-18/h3-14H,1-2H3,(H2,27,31)
Affinity DataIC50: 11nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398261(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
Affinity DataIC50: 11nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398269(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
Affinity DataIC50: 13nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398272(CHEMBL2177916)
Show SMILES COc1ccc(cc1)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H19FN4O/c1-31-20-10-8-18(9-11-20)25(21-6-3-7-22(26)23(21)24(27)30-25)19-5-2-4-16(12-19)17-13-28-15-29-14-17/h2-15H,1H3,(H2,27,30)
Affinity DataIC50: 13nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398270(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
Affinity DataIC50: 16nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398264(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Affinity DataIC50: 17nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398264(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Affinity DataIC50: 17nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398275(CHEMBL2177113)
Show SMILES NC1=NC(c2cccc(F)c12)(c1ccnc(c1)C1CC1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H20FN5/c27-22-6-2-5-21-24(22)25(28)32-26(21,20-9-10-31-23(12-20)16-7-8-16)19-4-1-3-17(11-19)18-13-29-15-30-14-18/h1-6,9-16H,7-8H2,(H2,28,32)
Affinity DataIC50: 18nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398277(CHEMBL2177909)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccnc(c1)C(F)(F)F)c1ccc(F)c(c1)-c1cncnc1
Show InChI InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
Affinity DataIC50: 22nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398274(CHEMBL2177911)
Show SMILES COc1cc(ccn1)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C24H18FN5O/c1-31-21-11-18(8-9-29-21)24(19-6-3-7-20(25)22(19)23(26)30-24)17-5-2-4-15(10-17)16-12-27-14-28-13-16/h2-14H,1H3,(H2,26,30)
Affinity DataIC50: 22nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398280(CHEMBL2177905)
Show SMILES NC1=NC(c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C24H16F2N4/c25-19-12-16(13-29-14-19)15-3-1-4-18(11-15)24(17-7-9-28-10-8-17)20-5-2-6-21(26)22(20)23(27)30-24/h1-14H,(H2,27,30)
Affinity DataIC50: 26nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398277(CHEMBL2177909)
Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccnc(c1)C(F)(F)F)c1ccc(F)c(c1)-c1cncnc1
Show InChI InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
Affinity DataIC50: 29nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398278(CHEMBL2177907)
Show SMILES NC1=NC(c2cccc(F)c12)(c1cccc(c1)-c1cncc(c1)C#N)c1ccnc(c1)C(F)(F)F
Show InChI InChI=1S/C26H15F4N5/c27-21-6-2-5-20-23(21)24(32)35-25(20,19-7-8-34-22(11-19)26(28,29)30)18-4-1-3-16(10-18)17-9-15(12-31)13-33-14-17/h1-11,13-14H,(H2,32,35)
Affinity DataIC50: 30nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Mus musculus (Mouse))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398261(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
Affinity DataIC50: 30nMAssay Description:Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISAMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398264(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Affinity DataIC50: 35nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398263(CHEMBL2177914)
Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
Affinity DataIC50: 36nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Mus musculus (Mouse))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398262(CHEMBL2177917)
Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
Affinity DataIC50: 40nMAssay Description:Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISAMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398271(CHEMBL2177918)
Show SMILES COc1c(C)cc(cc1C#N)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C27H20FN5O/c1-16-9-21(11-18(12-29)25(16)34-2)27(22-7-4-8-23(28)24(22)26(30)33-27)20-6-3-5-17(10-20)19-13-31-15-32-14-19/h3-11,13-15H,1-2H3,(H2,30,33)
Affinity DataIC50: 42nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398264(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Affinity DataIC50: 43nMAssay Description:Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398279(CHEMBL2177906)
Show SMILES NC1=NC(c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)(F)F
Show InChI InChI=1S/C24H15F4N5/c25-19-6-2-5-18-21(19)22(29)33-23(18,17-7-8-32-20(10-17)24(26,27)28)16-4-1-3-14(9-16)15-11-30-13-31-12-15/h1-13H,(H2,29,33)
Affinity DataIC50: 43nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Mus musculus (Mouse))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50398264(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Affinity DataIC50: 51nMAssay Description:Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISAMore data for this Ligand-Target Pair
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