Compile Data Set for Download or QSAR
Found 19 Enz. Inhib. hit(s) with all data for entry = 50044390
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015538(CHEMBL3265330)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Affinity DataIC50: 20nMAssay Description:Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015546(CHEMBL3265334)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cc(F)cc(Cl)c1
Show InChI InChI=1S/C20H18ClFN2O3/c21-13-5-12(6-14(22)8-13)11-1-2-17-16(7-11)20(10-26-19(23)24-20)15-3-4-25-9-18(15)27-17/h1-2,5-8,15,18H,3-4,9-10H2,(H2,23,24)/t15-,18-,20-/m1/s1
Affinity DataIC50: 60nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015541(CHEMBL3265331)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cccnc1F
Show InChI InChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-14(8-11)19(10-25-18(21)23-19)13-5-7-24-9-16(13)26-15/h1-4,6,8,13,16H,5,7,9-10H2,(H2,21,23)/t13-,16-,19-/m1/s1
Affinity DataIC50: 80nMAssay Description:Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015543(CHEMBL3265332)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(F)c1
Show InChI InChI=1S/C19H18FN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Affinity DataIC50: 90nMAssay Description:Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015538(CHEMBL3265330)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Affinity DataIC50: 110nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015546(CHEMBL3265334)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cc(F)cc(Cl)c1
Show InChI InChI=1S/C20H18ClFN2O3/c21-13-5-12(6-14(22)8-13)11-1-2-17-16(7-11)20(10-26-19(23)24-20)15-3-4-25-9-18(15)27-17/h1-2,5-8,15,18H,3-4,9-10H2,(H2,23,24)/t15-,18-,20-/m1/s1
Affinity DataIC50: 110nMAssay Description:Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015547(CHEMBL3265335)
Show SMILES NC1=N[C@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
Affinity DataIC50: 130nMAssay Description:Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015545(CHEMBL3265333)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H19N3O3/c22-10-13-2-1-3-14(8-13)15-4-5-18-17(9-15)21(12-26-20(23)24-21)16-6-7-25-11-19(16)27-18/h1-5,8-9,16,19H,6-7,11-12H2,(H2,23,24)/t16-,19-,21-/m1/s1
Affinity DataIC50: 140nMAssay Description:Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015541(CHEMBL3265331)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cccnc1F
Show InChI InChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-14(8-11)19(10-25-18(21)23-19)13-5-7-24-9-16(13)26-15/h1-4,6,8,13,16H,5,7,9-10H2,(H2,21,23)/t13-,16-,19-/m1/s1
Affinity DataIC50: 150nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015545(CHEMBL3265333)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H19N3O3/c22-10-13-2-1-3-14(8-13)15-4-5-18-17(9-15)21(12-26-20(23)24-21)16-6-7-25-11-19(16)27-18/h1-5,8-9,16,19H,6-7,11-12H2,(H2,23,24)/t16-,19-,21-/m1/s1
Affinity DataIC50: 300nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015543(CHEMBL3265332)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(F)c1
Show InChI InChI=1S/C19H18FN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Affinity DataIC50: 360nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015560(CHEMBL3265338)
Show SMILES NC1=N[C@@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m1/s1
Affinity DataIC50: 420nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015547(CHEMBL3265335)
Show SMILES NC1=N[C@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
Affinity DataIC50: 1.00E+3nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015547(CHEMBL3265335)
Show SMILES NC1=N[C@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
Affinity DataIC50: 1.10E+3nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015550(CHEMBL3265337)
Show SMILES NC1=N[C@@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m0/s1
Affinity DataIC50: 4.50E+3nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015550(CHEMBL3265337)
Show SMILES NC1=N[C@@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m0/s1
Affinity DataIC50: 7.70E+3nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015538(CHEMBL3265330)
Show SMILES NC1=N[C@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015548(CHEMBL3265336)
Show SMILES C[C@]12COCC[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O3/c1-19-10-25-5-4-17(19)20(11-26-18(22)24-20)15-7-12(2-3-16(15)27-19)13-6-14(21)9-23-8-13/h2-3,6-9,17H,4-5,10-11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
Affinity DataIC50: 1.60E+4nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015560(CHEMBL3265338)
Show SMILES NC1=N[C@@]2(CO1)[C@@H]1CCOC[C@H]1Oc1ccc(cc21)-c1cncc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m1/s1
Affinity DataIC50: 1.70E+4nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair