Compile Data Set for Download or QSAR
Found 42 Enz. Inhib. hit(s) with all data for entry = 50031869
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320821(CHEMBL1163809 | N-(4-(3-(3-aminopropanamido)phenyl...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C26H20FN5O4/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 3.70nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320810(CHEMBL1165222 | N-(4-(3-(3-aminopropanamido)phenyl...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C26H20FN5O3S/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 7.40nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320822(CHEMBL1163736 | N-[4-{3-[(2-Aminoethyl)carbamoyl]p...)
Show SMILES NCCNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C26H20FN5O4/c27-17-6-7-18(22(33)12-17)21-13-19(15-3-1-4-16(11-15)25(34)30-9-8-28)20(14-29)24(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 8nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320811(CHEMBL1163896 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccc(Cl)cc1O
Show InChI InChI=1S/C26H20ClN5O3S/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 9.80nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320823(CHEMBL1165432 | N-[4-{3-[(3-Amino-2,2-dimethylprop...)
Show SMILES CC(C)(CN)CNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C29H26FN5O4/c1-29(2,15-32)16-33-27(37)18-6-3-5-17(11-18)21-13-23(20-9-8-19(30)12-24(20)36)34-26(22(21)14-31)35-28(38)25-7-4-10-39-25/h3-13,36H,15-16,32H2,1-2H3,(H,33,37)(H,34,35,38)
Affinity DataIC50: 11nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320813(CHEMBL1163888 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES Cc1ccc(c(O)c1)-c1cc(-c2cccc(NC(=O)CCN)c2)c(C#N)c(NC(=O)c2cccs2)n1
Show InChI InChI=1S/C27H23N5O3S/c1-16-7-8-19(23(33)12-16)22-14-20(17-4-2-5-18(13-17)30-25(34)9-10-28)21(15-29)26(31-22)32-27(35)24-6-3-11-36-24/h2-8,11-14,33H,9-10,28H2,1H3,(H,30,34)(H,31,32,35)
Affinity DataIC50: 12nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320815(CHEMBL1165223 | N-(4-(3-(2-aminoethylcarbamoyl)phe...)
Show SMILES NCCNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O4/c27-10-11-29-25(33)17-6-3-5-16(13-17)19-14-21(18-7-1-2-8-22(18)32)30-24(20(19)15-28)31-26(34)23-9-4-12-35-23/h1-9,12-14,32H,10-11,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 14nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320818(CHEMBL1163735 | N-(4-(3-(1-amino-2-methylpropan-2-...)
Show SMILES CC(C)(CN)NC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C28H25N5O4/c1-28(2,16-30)33-26(35)18-8-5-7-17(13-18)20-14-22(19-9-3-4-10-23(19)34)31-25(21(20)15-29)32-27(36)24-11-6-12-37-24/h3-14,34H,16,30H2,1-2H3,(H,33,35)(H,31,32,36)
Affinity DataIC50: 15nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320812(CHEMBL1163897 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccc(Br)cc1O
Show InChI InChI=1S/C26H20BrN5O3S/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 19nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320800(CHEMBL1164674 | N-{4-[3-(b-Alanylamino)phenyl]-3-c...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O3S/c27-11-10-24(33)29-17-6-3-5-16(13-17)19-14-21(18-7-1-2-8-22(18)32)30-25(20(19)15-28)31-26(34)23-9-4-12-35-23/h1-9,12-14,32H,10-11,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 21nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320804(CHEMBL1165100 | N-[4-{3-[(2-Aminoethyl)carbamoyl]p...)
Show SMILES NCCNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O3S/c27-10-11-29-25(33)17-6-3-5-16(13-17)19-14-21(18-7-1-2-8-22(18)32)30-24(20(19)15-28)31-26(34)23-9-4-12-35-23/h1-9,12-14,32H,10-11,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 30nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320817(CHEMBL1163734 | N-(2-aminoethyl)-3-(3-cyano-6-(2-h...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(cc(-c2cccc(c2)C(=O)NCCN)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C29H25N5O4/c1-38-21-11-9-18(10-12-21)29(37)34-27-24(17-31)23(16-25(33-27)22-7-2-3-8-26(22)35)19-5-4-6-20(15-19)28(36)32-14-13-30/h2-12,15-16,35H,13-14,30H2,1H3,(H,32,36)(H,33,34,37)
Affinity DataIC50: 31nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320819(CHEMBL1163808 | N-(4-(3-(1-amino-2-methylpropan-2-...)
Show SMILES COc1ccccc1C(=O)Nc1nc(cc(-c2cccc(c2)C(=O)NC(C)(C)CN)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C31H29N5O4/c1-31(2,18-33)36-29(38)20-10-8-9-19(15-20)23-16-25(21-11-4-6-13-26(21)37)34-28(24(23)17-32)35-30(39)22-12-5-7-14-27(22)40-3/h4-16,37H,18,33H2,1-3H3,(H,36,38)(H,34,35,39)
Affinity DataIC50: 32nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320820(CHEMBL1165467 | N-(1-amino-2-methylpropan-2-yl)-3-...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(cc(-c2cccc(c2)C(=O)NC(C)(C)CN)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C31H29N5O4/c1-31(2,18-33)36-30(39)21-8-6-7-20(15-21)24-16-26(23-9-4-5-10-27(23)37)34-28(25(24)17-32)35-29(38)19-11-13-22(40-3)14-12-19/h4-16,37H,18,33H2,1-3H3,(H,36,39)(H,34,35,38)
Affinity DataIC50: 32nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320802(CHEMBL1164939 | N-[4-{3-[(4-Aminobutanoyl)amino]ph...)
Show SMILES NCCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C27H23N5O3S/c28-12-4-11-25(34)30-18-7-3-6-17(14-18)20-15-22(19-8-1-2-9-23(19)33)31-26(21(20)16-29)32-27(35)24-10-5-13-36-24/h1-3,5-10,13-15,33H,4,11-12,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 34nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320816(CHEMBL1165224 | N-(4-(3-(2-aminoethylcarbamoyl)phe...)
Show SMILES COc1ccccc1C(=O)Nc1nc(cc(-c2cccc(c2)C(=O)NCCN)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C29H25N5O4/c1-38-26-12-5-3-10-21(26)29(37)34-27-23(17-31)22(16-24(33-27)20-9-2-4-11-25(20)35)18-7-6-8-19(15-18)28(36)32-14-13-30/h2-12,15-16,35H,13-14,30H2,1H3,(H,32,36)(H,33,34,37)
Affinity DataIC50: 45nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320801(CHEMBL1164153 | N-{4-[3-(b-Alanylamino)phenyl]-3-c...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2ccccc2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C28H23N5O3/c29-14-13-26(35)31-20-10-6-9-19(15-20)22-16-24(21-11-4-5-12-25(21)34)32-27(23(22)17-30)33-28(36)18-7-2-1-3-8-18/h1-12,15-16,34H,13-14,29H2,(H,31,35)(H,32,33,36)
Affinity DataIC50: 51nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320799(CHEMBL1165783 | N-{3-Cyano-4-[3-(glycylamino)pheny...)
Show SMILES NCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C25H19N5O3S/c26-13-19-18(15-5-3-6-16(11-15)28-23(32)14-27)12-20(17-7-1-2-8-21(17)31)29-24(19)30-25(33)22-9-4-10-34-22/h1-12,31H,14,27H2,(H,28,32)(H,29,30,33)
Affinity DataIC50: 51nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320814(CHEMBL1163972 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES COc1ccc(c(O)c1)-c1cc(-c2cccc(NC(=O)CCN)c2)c(C#N)c(NC(=O)c2ccccc2)n1
Show InChI InChI=1S/C29H25N5O4/c1-38-21-10-11-22(26(35)15-21)25-16-23(19-8-5-9-20(14-19)32-27(36)12-13-30)24(17-31)28(33-25)34-29(37)18-6-3-2-4-7-18/h2-11,14-16,35H,12-13,30H2,1H3,(H,32,36)(H,33,34,37)
Affinity DataIC50: 120nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320805(CHEMBL1163732 | N-[4-{4-[(2-Aminoethyl)carbamoyl]p...)
Show SMILES NCCNC(=O)c1ccc(cc1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O3S/c27-11-12-29-25(33)17-9-7-16(8-10-17)19-14-21(18-4-1-2-5-22(18)32)30-24(20(19)15-28)31-26(34)23-6-3-13-35-23/h1-10,13-14,32H,11-12,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 120nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320821(CHEMBL1163809 | N-(4-(3-(3-aminopropanamido)phenyl...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C26H20FN5O4/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 460nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320809(CHEMBL1165103 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES COc1ccc(O)c(c1)-c1cc(-c2cccc(NC(=O)CCN)c2)c(C#N)c(NC(=O)c2cccs2)n1
Show InChI InChI=1S/C27H23N5O4S/c1-36-18-7-8-23(33)20(13-18)22-14-19(16-4-2-5-17(12-16)30-25(34)9-10-28)21(15-29)26(31-22)32-27(35)24-6-3-11-37-24/h2-8,11-14,33H,9-10,28H2,1H3,(H,30,34)(H,31,32,35)
Affinity DataIC50: 480nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320808(CHEMBL1164988 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1cc(Cl)ccc1O
Show InChI InChI=1S/C26H20ClN5O3S/c27-16-6-7-22(33)19(12-16)21-13-18(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 490nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320798(CHEMBL1164673 | N-{4-[3-(Aminomethyl)phenyl]-3-cya...)
Show SMILES NCc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C24H18N4O2S/c25-13-15-5-3-6-16(11-15)18-12-20(17-7-1-2-8-21(17)29)27-23(19(18)14-26)28-24(30)22-9-4-10-31-22/h1-12,29H,13,25H2,(H,27,28,30)
Affinity DataIC50: 570nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320822(CHEMBL1163736 | N-[4-{3-[(2-Aminoethyl)carbamoyl]p...)
Show SMILES NCCNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C26H20FN5O4/c27-17-6-7-18(22(33)12-17)21-13-19(15-3-1-4-16(11-15)25(34)30-9-8-28)20(14-29)24(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 660nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320807(CHEMBL1165431 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2ccccc2)c1C#N)-c1ccccc1N
Show InChI InChI=1S/C28H24N6O2/c29-14-13-26(35)32-20-10-6-9-19(15-20)22-16-25(21-11-4-5-12-24(21)31)33-27(23(22)17-30)34-28(36)18-7-2-1-3-8-18/h1-12,15-16H,13-14,29,31H2,(H,32,35)(H,33,34,36)
Affinity DataIC50: 890nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320813(CHEMBL1163888 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES Cc1ccc(c(O)c1)-c1cc(-c2cccc(NC(=O)CCN)c2)c(C#N)c(NC(=O)c2cccs2)n1
Show InChI InChI=1S/C27H23N5O3S/c1-16-7-8-19(23(33)12-16)22-14-20(17-4-2-5-18(13-17)30-25(34)9-10-28)21(15-29)26(31-22)32-27(35)24-6-3-11-36-24/h2-8,11-14,33H,9-10,28H2,1H3,(H,30,34)(H,31,32,35)
Affinity DataIC50: 910nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320800(CHEMBL1164674 | N-{4-[3-(b-Alanylamino)phenyl]-3-c...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O3S/c27-11-10-24(33)29-17-6-3-5-16(13-17)19-14-21(18-7-1-2-8-22(18)32)30-25(20(19)15-28)31-26(34)23-9-4-12-35-23/h1-9,12-14,32H,10-11,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 1.10E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320824(CHEMBL1163739 | N-{4-[3-(b-Alanylamino)phenyl]-3-c...)
Show SMILES Cc1c(nc(NC(=O)c2ccco2)c(C#N)c1-c1cccc(NC(=O)CCN)c1)-c1ccccc1O
Show InChI InChI=1S/C27H23N5O4/c1-16-24(17-6-4-7-18(14-17)30-23(34)11-12-28)20(15-29)26(32-27(35)22-10-5-13-36-22)31-25(16)19-8-2-3-9-21(19)33/h2-10,13-14,33H,11-12,28H2,1H3,(H,30,34)(H,31,32,35)
Affinity DataIC50: 1.20E+3nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320802(CHEMBL1164939 | N-[4-{3-[(4-Aminobutanoyl)amino]ph...)
Show SMILES NCCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C27H23N5O3S/c28-12-4-11-25(34)30-18-7-3-6-17(14-18)20-15-22(19-8-1-2-9-23(19)33)31-26(21(20)16-29)32-27(35)24-10-5-13-36-24/h1-3,5-10,13-15,33H,4,11-12,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 1.40E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320795(CHEMBL1164235 | N-(3-cyano-4-(3-(hydroxymethyl)phe...)
Show SMILES OCc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C24H17N3O3S/c25-13-19-18(16-6-3-5-15(11-16)14-28)12-20(17-7-1-2-8-21(17)29)26-23(19)27-24(30)22-9-4-10-31-22/h1-12,28-29H,14H2,(H,26,27,30)
Affinity DataIC50: 1.50E+3nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320797(CHEMBL1164603 | N-[4-(3-Aminophenyl)-3-cyano-6-(2-...)
Show SMILES Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C23H16N4O2S/c24-13-18-17(14-5-3-6-15(25)11-14)12-19(16-7-1-2-8-20(16)28)26-22(18)27-23(29)21-9-4-10-30-21/h1-12,28H,25H2,(H,26,27,29)
Affinity DataIC50: 2.10E+3nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320823(CHEMBL1165432 | N-[4-{3-[(3-Amino-2,2-dimethylprop...)
Show SMILES CC(C)(CN)CNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C29H26FN5O4/c1-29(2,15-32)16-33-27(37)18-6-3-5-17(11-18)21-13-23(20-9-8-19(30)12-24(20)36)34-26(22(21)14-31)35-28(38)25-7-4-10-39-25/h3-13,36H,15-16,32H2,1-2H3,(H,33,37)(H,34,35,38)
Affinity DataIC50: 2.50E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320799(CHEMBL1165783 | N-{3-Cyano-4-[3-(glycylamino)pheny...)
Show SMILES NCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C25H19N5O3S/c26-13-19-18(15-5-3-6-16(11-15)28-23(32)14-27)12-20(17-7-1-2-8-21(17)31)29-24(19)30-25(33)22-9-4-10-34-22/h1-12,31H,14,27H2,(H,28,32)(H,29,30,33)
Affinity DataIC50: 2.80E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320810(CHEMBL1165222 | N-(4-(3-(3-aminopropanamido)phenyl...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccc(F)cc1O
Show InChI InChI=1S/C26H20FN5O3S/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 3.60E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320811(CHEMBL1163896 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccc(Cl)cc1O
Show InChI InChI=1S/C26H20ClN5O3S/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 4.10E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320804(CHEMBL1165100 | N-[4-{3-[(2-Aminoethyl)carbamoyl]p...)
Show SMILES NCCNC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O3S/c27-10-11-29-25(33)17-6-3-5-16(13-17)19-14-21(18-7-1-2-8-22(18)32)30-24(20(19)15-28)31-26(34)23-9-4-12-35-23/h1-9,12-14,32H,10-11,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 5.10E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320812(CHEMBL1163897 | N-{4-[3-(beta-Alanylamino)phenyl]-...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccc(Br)cc1O
Show InChI InChI=1S/C26H20BrN5O3S/c27-16-6-7-18(22(33)12-16)21-13-19(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)
Affinity DataIC50: 6.30E+3nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320796(3-{3-Cyano-6-(2-hydroxyphenyl)-2-[(thiophen-2-ylca...)
Show SMILES OC(=O)c1cccc(c1)-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C24H15N3O4S/c25-13-18-17(14-5-3-6-15(11-14)24(30)31)12-19(16-7-1-2-8-20(16)28)26-22(18)27-23(29)21-9-4-10-32-21/h1-12,28H,(H,30,31)(H,26,27,29)
Affinity DataIC50: 9.90E+3nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320801(CHEMBL1164153 | N-{4-[3-(b-Alanylamino)phenyl]-3-c...)
Show SMILES NCCC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2ccccc2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C28H23N5O3/c29-14-13-26(35)31-20-10-6-9-19(15-20)22-16-24(21-11-4-5-12-25(21)34)32-27(23(22)17-30)33-28(36)18-7-2-1-3-8-18/h1-12,15-16,34H,13-14,29H2,(H,31,35)(H,32,33,36)
Affinity DataIC50: 2.40E+4nMAssay Description:Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilizati...More data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320806(CHEMBL1163805 | N-[4-(3-Aminophenyl)-3-cyano-6-(2-...)
Show SMILES COc1ccccc1-c1cc(-c2cccc(N)c2)c(C#N)c(NC(=O)c2cccs2)n1
Show InChI InChI=1S/C24H18N4O2S/c1-30-21-9-3-2-8-17(21)20-13-18(15-6-4-7-16(26)12-15)19(14-25)23(27-20)28-24(29)22-10-5-11-31-22/h2-13H,26H2,1H3,(H,27,28,29)
Affinity DataIC50: 3.00E+4nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetKiSS-1 receptor(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50320803(CHEMBL1164154 | N-[4-{2-[(2-Aminoethyl)carbamoyl]p...)
Show SMILES NCCNC(=O)c1ccccc1-c1cc(nc(NC(=O)c2cccs2)c1C#N)-c1ccccc1O
Show InChI InChI=1S/C26H21N5O3S/c27-11-12-29-25(33)17-7-2-1-6-16(17)19-14-21(18-8-3-4-9-22(18)32)30-24(20(19)15-28)31-26(34)23-10-5-13-35-23/h1-10,13-14,32H,11-12,27H2,(H,29,33)(H,30,31,34)
Affinity DataIC50: 3.30E+4nMAssay Description:Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair