Compile Data Set for Download or QSAR
Found 2733 of ic50 for UniProtKB: P08246
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50096484((4S,6R)-6-Allyl-4-(naphthalene-2-sulfonyl)-5-oxo-h...)
Show SMILES C=CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)OCc2ccccc2)N(C1=O)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H26N2O5S/c1-2-8-23-25-24(15-16-28(25)27(31)34-18-19-9-4-3-5-10-19)29(26(23)30)35(32,33)22-14-13-20-11-6-7-12-21(20)17-22/h2-7,9-14,17,23-25H,1,8,15-16,18H2/t23-,24+,25-/m1/s1
Affinity DataIC50: 0.0360nMAssay Description:In vitro inhibitory activity against human neutrophil elastase (HNE)More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50066997((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
Affinity DataIC50: 0.0470nMAssay Description:In vitro inhibitory activity against human neutrophil elastase (HNE)More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50120437(CHEMBL3617973)
Show SMILES CN1[C@@H](C(C#N)=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/m1/s1
Affinity DataIC50: 0.0650nMAssay Description:Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate measured after 60 mins by fluorescence methodMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50120437(CHEMBL3617973)
Show SMILES CN1[C@@H](C(C#N)=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/m1/s1
Affinity DataIC50: 0.0650nMAssay Description:Inhibition of human neutrophil elastaseMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50058495(3-{2-[2-(Thiophene-2-carbonylsulfanyl)-propionylam...)
Show SMILES CC(SC(=O)c1cccs1)C(=O)NCC(=O)N1CSCC1C(O)=O
Show InChI InChI=1S/C14H16N2O5S3/c1-8(24-14(21)10-3-2-4-23-10)12(18)15-5-11(17)16-7-22-6-9(16)13(19)20/h2-4,8-9H,5-7H2,1H3,(H,15,18)(H,19,20)
Affinity DataIC50: 0.100nMAssay Description:Inhibitory concentration against Human Leukocyte Elastase from human sputumMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50120428(CHEMBL3617966)
Show SMILES CNC(=O)c1cc(-c2ccnn2-c2ccc(cc2)C#N)c(C)n(-c2cccc(c2)C(F)(F)F)c1=O
Show InChI InChI=1S/C25H18F3N5O2/c1-15-20(22-10-11-31-33(22)18-8-6-16(14-29)7-9-18)13-21(23(34)30-2)24(35)32(15)19-5-3-4-17(12-19)25(26,27)28/h3-13H,1-2H3,(H,30,34)
Affinity DataIC50: 0.210nMAssay Description:Inhibition of human neutrophil elastaseMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50556037(CHEMBL4744163)
Show SMILES CN1[C@@H](C(C#N)=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=N)=O)C#N
Show InChI InChI=1S/C22H18F3N5O2S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,28)32)29(2)21(31)30(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20,28H,1-3H3/t20-,33?/m1/s1
Affinity DataIC50: 0.25nMAssay Description:Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate measured after 60 mins by fluorescence methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189813(US9174997, 12)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NN(CCO)CCO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C26H25F3N6O6S/c1-16-22(31-2)23(20-8-7-17(15-30)13-21(20)42(3,40)41)35(24(38)32-33(9-11-36)10-12-37)25(39)34(16)19-6-4-5-18(14-19)26(27,28)29/h4-8,13-14,23,36-37H,9-12H2,1,3H3,(H,32,38)/t23-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189814(US9174997, 14)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NCCOCCO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C26H24F3N5O6S/c1-16-22(31-2)23(20-8-7-17(15-30)13-21(20)41(3,38)39)34(24(36)32-9-11-40-12-10-35)25(37)33(16)19-6-4-5-18(14-19)26(27,28)29/h4-8,13-14,23,35H,9-12H2,1,3H3,(H,32,36)/t23-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189815(US9174997, 18)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CC[C@H](O)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C26H22F3N5O5S/c1-15-22(31-2)23(20-8-7-16(13-30)11-21(20)40(3,38)39)34(24(36)32-10-9-19(35)14-32)25(37)33(15)18-6-4-5-17(12-18)26(27,28)29/h4-8,11-12,19,23,35H,9-10,14H2,1,3H3/t19-,23+/m0/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189818(US9174997, 27)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(C)(=O)=O)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C22H17F3N4O5S2/c1-13-19(27-2)20(17-9-8-14(12-26)10-18(17)35(3,31)32)29(36(4,33)34)21(30)28(13)16-7-5-6-15(11-16)22(23,24)25/h5-11,20H,1,3-4H3/t20-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189819(US9174997, 32)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)C1CC1)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C24H19F3N4O5S2/c1-14-21(29-2)22(19-10-7-15(13-28)11-20(19)37(3,33)34)31(38(35,36)18-8-9-18)23(32)30(14)17-6-4-5-16(12-17)24(25,26)27/h4-7,10-12,18,22H,8-9H2,1,3H3/t22-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189820(US9174997, 33)
Show SMILES CN1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C22H17F3N4O3S/c1-13-19(27-2)20(17-9-8-14(12-26)10-18(17)33(4,31)32)28(3)21(30)29(13)16-7-5-6-15(11-16)22(23,24)25/h5-11,20H,1,3-4H3/t20-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189821(US9174997, 36)
Show SMILES CN1CC2=C([C@H](N(C(=O)N2c2cccc(c2)C(F)(F)F)S(C)(=O)=O)c2ccc(cc2S(C)(=O)=O)C#N)C1=O
Show InChI InChI=1S/C23H19F3N4O6S2/c1-28-12-17-19(21(28)31)20(16-8-7-13(11-27)9-18(16)37(2,33)34)30(38(3,35)36)22(32)29(17)15-6-4-5-14(10-15)23(24,25)26/h4-10,20H,12H2,1-3H3/t20-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189822(US9174997, 41)
Show SMILES CSc1cc(ccc1[C@H]1NC(=O)N(C(C)=C1[N+]#[C-])c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H15F3N4OS/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)30-3)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189823(US9174997, 43 (Diastereomer 1))
Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1[S@](C)=O)C#N
Show InChI InChI=1S/C21H15F3N4O2S/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)31(3)30)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-,31+/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189831(US9174997, 51)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CC(O)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C25H20F3N5O5S/c1-14-21(30-2)22(19-8-7-15(11-29)9-20(19)39(3,37)38)33(23(35)31-12-18(34)13-31)24(36)32(14)17-6-4-5-16(10-17)25(26,27)28/h4-10,18,22,34H,12-13H2,1,3H3/t22-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189835(US9174997, 55)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CCC[C@@H](N)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C27H25F3N6O4S/c1-16-23(33-2)24(21-10-9-17(14-31)12-22(21)41(3,39)40)36(25(37)34-11-5-7-19(32)15-34)26(38)35(16)20-8-4-6-18(13-20)27(28,29)30/h4,6,8-10,12-13,19,24H,5,7,11,15,32H2,1,3H3/t19-,24-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189860(US9174997, 80)
Show SMILES CC(O)CN(CC(C)O)C(=O)N1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C28H28F3N5O6S/c1-16(37)14-34(15-17(2)38)26(39)36-25(22-10-9-19(13-32)11-23(22)43(5,41)42)24(33-4)18(3)35(27(36)40)21-8-6-7-20(12-21)28(29,30)31/h6-12,16-17,25,37-38H,14-15H2,1-3,5H3/t16?,17?,25-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189865(US9174997, 85)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NC(C)(C)CO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C26H24F3N5O5S/c1-15-21(31-4)22(19-10-9-16(13-30)11-20(19)40(5,38)39)34(23(36)32-25(2,3)14-35)24(37)33(15)18-8-6-7-17(12-18)26(27,28)29/h6-12,22,35H,14H2,1-3,5H3,(H,32,36)/t22-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189871(US9174997, 91)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C27H18F4N4O5S2/c1-16-24(33-2)25(22-12-7-17(15-32)13-23(22)41(3,37)38)35(42(39,40)21-10-8-19(28)9-11-21)26(36)34(16)20-6-4-5-18(14-20)27(29,30)31/h4-14,25H,1,3H3/t25-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189876(US9174997, 96)
Show SMILES Cc1c(cnn1C(F)F)S(=O)(=O)N1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C26H19F5N6O5S2/c1-14-21(13-34-36(14)24(27)28)44(41,42)37-23(19-9-8-16(12-32)10-20(19)43(4,39)40)22(33-3)15(2)35(25(37)38)18-7-5-6-17(11-18)26(29,30)31/h5-11,13,23-24H,1-2,4H3/t23-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189883(US9174997, 103)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccccc1C#N)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C28H18F3N5O5S2/c1-17-25(34-2)26(22-12-11-18(15-32)13-24(22)42(3,38)39)36(43(40,41)23-10-5-4-7-19(23)16-33)27(37)35(17)21-9-6-8-20(14-21)28(29,30)31/h4-14,26H,1,3H3/t26-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189896(US9174997, 116)
Show SMILES CC1=C([N+]#[C-])[C@H](N(CC#N)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H16F3N5O3S/c1-14-20(29-2)21(18-8-7-15(13-28)11-19(18)35(3,33)34)30(10-9-27)22(32)31(14)17-6-4-5-16(12-17)23(24,25)26/h4-8,11-12,21H,10H2,1,3H3/t21-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189900(US9174997, 120)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)OCc2ccccc2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C29H21F3N4O5S/c1-18-25(34-2)26(23-13-12-20(16-33)14-24(23)42(3,39)40)36(28(38)41-17-19-8-5-4-6-9-19)27(37)35(18)22-11-7-10-21(15-22)29(30,31)32/h4-15,26H,17H2,1,3H3/t26-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189908(US9174997, 128)
Show SMILES CCS(=O)(=O)c1cc(ccc1[C@H]1N(C)C(=O)N(C(C)=C1[N+]#[C-])c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C23H19F3N4O3S/c1-5-34(32,33)19-11-15(13-27)9-10-18(19)21-20(28-3)14(2)30(22(31)29(21)4)17-8-6-7-16(12-17)23(24,25)26/h6-12,21H,5H2,1-2,4H3/t21-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189921(US9174997, 141)
Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(=O)(=O)c1ccccc1)C#N
Show InChI InChI=1S/C26H17F3N4O3S/c1-16-23(31-2)24(32-25(34)33(16)19-8-6-7-18(14-19)26(27,28)29)21-12-11-17(15-30)13-22(21)37(35,36)20-9-4-3-5-10-20/h3-14,24H,1H3,(H,32,34)/t24-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189924(US9174997, 144)
Show SMILES CC1=C([C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(C)(=O)=O)c1ccc(cc1S(C)(=O)=O)C#N)C(=O)OCCO
Show InChI InChI=1S/C24H22F3N3O8S2/c1-14-20(22(32)38-10-9-31)21(18-8-7-15(13-28)11-19(18)39(2,34)35)30(40(3,36)37)23(33)29(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,31H,9-10H2,1-3H3/t21-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM211514(US9290457, Example 1.56)
Show SMILES CN(Cc1cn[nH]c1)C(=O)c1cc(ccc1C1N(C)C(=O)N(C(C)=C1C(C)=O)c1cccc(c1)C(F)(F)F)C#N
Affinity DataIC50: 0.300nMpH: 7.5 T: 2°CAssay Description:Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189812(US9174997, 10)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NCCO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C24H20F3N5O5S/c1-14-20(29-2)21(18-8-7-15(13-28)11-19(18)38(3,36)37)32(22(34)30-9-10-33)23(35)31(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,33H,9-10H2,1,3H3,(H,30,34)/t21-/m1/s1
Affinity DataIC50: 0.300nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104826(US8569314, 56)
Show SMILES CCNc1nc2N(C(C)=C([N+]#[C-])[C@@H](c3ccc(cc3)C#N)n2n1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H18F3N7/c1-4-29-21-30-22-32(18-7-5-6-17(12-18)23(24,25)26)14(2)19(28-3)20(33(22)31-21)16-10-8-15(13-27)9-11-16/h5-12,20H,4H2,1-2H3,(H,29,31)/t20-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104825(US8569314, 53)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2)C#N)n2nc(NC(=O)NCCO)nc2N1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N8O2/c1-14-19(29-2)20(16-8-6-15(13-28)7-9-16)35-23(32-21(33-35)31-22(37)30-10-11-36)34(14)18-5-3-4-17(12-18)24(25,26)27/h3-9,12,20,36H,10-11H2,1H3,(H2,30,31,33,37)/t20-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104824(US8569314, 50)
Show SMILES CCOC(=O)Nc1nc2N(C(C)=C(C(c3ccc(cc3)C#N)n2n1)C(=O)OCC)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H23F3N6O4/c1-4-38-22(36)20-15(3)34(19-8-6-7-18(13-19)26(27,28)29)24-31-23(32-25(37)39-5-2)33-35(24)21(20)17-11-9-16(14-30)10-12-17/h6-13,21H,4-5H2,1-3H3,(H,32,33,37)
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104823(US8569314, 35)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2S(C)(=O)=O)C#N)n2nc(NC(=O)C3CC3)nc2N1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N7O3S/c1-14-21(31-2)22(19-10-7-15(13-30)11-20(19)40(3,38)39)36-25(33-24(34-36)32-23(37)16-8-9-16)35(14)18-6-4-5-17(12-18)26(27,28)29/h4-7,10-12,16,22H,8-9H2,1,3H3,(H,32,34,37)/t22-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104822(US8569314, 23)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2)C#N)n2nc(NC(=O)C3CCCCC3)nc2N1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H24F3N7O/c1-17-23(33-2)24(19-13-11-18(16-32)12-14-19)38-27(37(17)22-10-6-9-21(15-22)28(29,30)31)35-26(36-38)34-25(39)20-7-4-3-5-8-20/h6,9-15,20,24H,3-5,7-8H2,1H3,(H,34,36,39)/t24-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104820(US8569314, 5)
Show SMILES CC1=C([N+]#[C-])C(c2ccc(cc2S(C)(=O)=O)C#N)n2nc(nc2N1c1cccc(c1)C(F)(F)F)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C30H18F3N7O4S/c1-16-24(35-2)25(22-12-11-17(15-34)13-23(22)45(3,43)44)40-29(38(16)19-8-6-7-18(14-19)30(31,32)33)36-28(37-40)39-26(41)20-9-4-5-10-21(20)27(39)42/h4-14,25H,1,3H3
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM104821(US8569314, 9)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2S(C)(=O)=O)C#N)n2nc(N)nc2N1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H16F3N7O2S/c1-12-18(28-2)19(16-8-7-13(11-26)9-17(16)35(3,33)34)32-21(29-20(27)30-32)31(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1,3H3,(H2,27,30)/t19-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50120436(CHEMBL3617972)
Show SMILES CC1=C(C#N)[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assayMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50066999((S)-3,3-Diethyl-2-[4-(4-methyl-piperazine-1-carbon...)
Show SMILES CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
Affinity DataIC50: 0.450nMAssay Description:In vitro inhibitory activity in human whole blood (HWB) elastase at a concentration of 10More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189817(US9174997, 22)
Show SMILES CC1=C([N+]#[C-])[C@H](N(CC(N)=O)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H18F3N5O4S/c1-13-20(29-2)21(17-8-7-14(11-27)9-18(17)36(3,34)35)30(12-19(28)32)22(33)31(13)16-6-4-5-15(10-16)23(24,25)26/h4-10,21H,12H2,1,3H3,(H2,28,32)/t21-/m1/s1
Affinity DataIC50: 0.450nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189811(US9174997, 6)
Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C21H15F3N4O3S/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)32(3,30)31)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-/m1/s1
Affinity DataIC50: 0.5nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50120429(CHEMBL3617965)
Show SMILES Cc1c(cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(c1)C(F)(F)F)[S+]([O-])c1ccc(cc1)C#N
Show InChI InChI=1S/C28H25F3N4O4S/c1-18-24(40(39)22-10-8-19(17-32)9-11-22)16-23(26(37)33-12-4-14-34-13-3-7-25(34)36)27(38)35(18)21-6-2-5-20(15-21)28(29,30)31/h2,5-6,8-11,15-16H,3-4,7,12-14H2,1H3,(H,33,37)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of human neutrophil elastaseMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50096486(CHEMBL2367646 | benzyl (3aS,6aR)-4-acetyl-6-allyl-...)
Show SMILES CC(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H22N2O4/c1-3-7-15-17-16(21(13(2)22)18(15)23)10-11-20(17)19(24)25-12-14-8-5-4-6-9-14/h3-6,8-9,15-17H,1,7,10-12H2,2H3/t15-,16+,17-/m1/s1
Affinity DataIC50: 0.690nMAssay Description:In vitro inhibitory activity against human neutrophil elastase (HNE)More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM189849(US9174997, 69)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CCN(CC2)c2ccccn2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C31H26F3N7O4S/c1-20-27(36-2)28(24-11-10-21(19-35)17-25(24)46(3,44)45)41(30(43)40(20)23-8-6-7-22(18-23)31(32,33)34)29(42)39-15-13-38(14-16-39)26-9-4-5-12-37-26/h4-12,17-18,28H,13-16H2,1,3H3/t28-/m1/s1
Affinity DataIC50: 0.900nMpH: 7.4 T: 2°CAssay Description:The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...More data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM50120424(CHEMBL3617970)
Show SMILES CC1=C([C@H](N(CC(O)=O)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N)C(=O)OCCOCC(O)=O
Show InChI InChI=1S/C26H22F3N3O8/c1-15-22(24(37)40-10-9-39-14-21(35)36)23(17-7-5-16(12-30)6-8-17)31(13-20(33)34)25(38)32(15)19-4-2-3-18(11-19)26(27,28)29/h2-8,11,23H,9-10,13-14H2,1H3,(H,33,34)(H,35,36)/t23-/m1/s1
Affinity DataIC50: 0.900nMAssay Description:Inhibition of human neutrophil elastaseMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM405510(USRE47493, Example 70.8)
Show SMILES FC(F)(F)c1cccc(c1)N1C(=O)N(C(C2=C1CCCC2=O)c1ccc(cc1)C#N)C(=O)NC1CCOC1
Show InChI InChI=1S/C27H23F3N4O4/c28-27(29,30)18-3-1-4-20(13-18)33-21-5-2-6-22(35)23(21)24(17-9-7-16(14-31)8-10-17)34(26(33)37)25(36)32-19-11-12-38-15-19/h1,3-4,7-10,13,19,24H,2,5-6,11-12,15H2,(H,32,36)
Affinity DataIC50: 1nMAssay Description:Materials: Human neutrophil elastase was purchased from Calbiochem (Cat.No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bache...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM405513(USRE47493, Example 70.11 | USRE47493, Example 70.1...)
Show SMILES O[C@H]1CCCC1NC(=O)N1C(C2=C(CCCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C28H25F3N4O4/c29-28(30,31)18-4-1-5-19(14-18)34-21-7-3-9-23(37)24(21)25(17-12-10-16(15-32)11-13-17)35(27(34)39)26(38)33-20-6-2-8-22(20)36/h1,4-5,10-14,20,22,25,36H,2-3,6-9H2,(H,33,38)/t20?,22-,25?/m0/s1
Affinity DataIC50: 1nMAssay Description:Materials: Human neutrophil elastase was purchased from Calbiochem (Cat.No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bache...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM405513(USRE47493, Example 70.11 | USRE47493, Example 70.1...)
Show SMILES O[C@H]1CCCC1NC(=O)N1C(C2=C(CCCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C28H25F3N4O4/c29-28(30,31)18-4-1-5-19(14-18)34-21-7-3-9-23(37)24(21)25(17-12-10-16(15-32)11-13-17)35(27(34)39)26(38)33-20-6-2-8-22(20)36/h1,4-5,10-14,20,22,25,36H,2-3,6-9H2,(H,33,38)/t20?,22-,25?/m0/s1
Affinity DataIC50: 1nMAssay Description:Materials: Human neutrophil elastase was purchased from Calbiochem (Cat.No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bache...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM405516(USRE47493, Example 70.14)
Show SMILES FC(F)(F)c1cccc(c1)N1C(=O)N(C(C2=C1CCCC2=O)c1ccc(cc1)C#N)C(=O)NC1CCOCC1
Show InChI InChI=1S/C28H25F3N4O4/c29-28(30,31)19-3-1-4-21(15-19)34-22-5-2-6-23(36)24(22)25(18-9-7-17(16-32)8-10-18)35(27(34)38)26(37)33-20-11-13-39-14-12-20/h1,3-4,7-10,15,20,25H,2,5-6,11-14H2,(H,33,37)
Affinity DataIC50: 1nMAssay Description:Materials: Human neutrophil elastase was purchased from Calbiochem (Cat.No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bache...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeutrophil elastase(Homo sapiens (Human))
GlaxoWellcome Medicines Research Centre

Curated by ChEMBL
LigandPNGBDBM405517(USRE47493, Example 70.15)
Show SMILES CC1CC(CNC(=O)N2C(C3=C(CCCC3=O)N(C2=O)c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C1
Show InChI InChI=1S/C29H27F3N4O3/c1-17-12-19(13-17)16-34-27(38)36-26(20-10-8-18(15-33)9-11-20)25-23(6-3-7-24(25)37)35(28(36)39)22-5-2-4-21(14-22)29(30,31)32/h2,4-5,8-11,14,17,19,26H,3,6-7,12-13,16H2,1H3,(H,34,38)
Affinity DataIC50: 1nMAssay Description:Materials: Human neutrophil elastase was purchased from Calbiochem (Cat.No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bache...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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