Compile Data Set for Download or QSAR
Found 30 Enz. Inhib. hit(s) with all data for entry = 50033577
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343599(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
Affinity DataKi:  0.00650nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343599(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
Affinity DataKi:  0.00820nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347590(CHEMBL1802028)
Show SMILES CCC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C17H21N3O2/c1-2-15(21)18-8-5-13-16(11-3-4-11)19-20-9-6-14-12(17(13)20)7-10-22-14/h6,9,11H,2-5,7-8,10H2,1H3,(H,18,21)
Affinity DataKi:  0.0260nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347593(CHEMBL1802026)
Show SMILES CCC(=O)NCCc1c(CC)nn2ccc3OCCc3c12
Show InChI InChI=1S/C16H21N3O2/c1-3-13-11(5-8-17-15(20)4-2)16-12-7-10-21-14(12)6-9-19(16)18-13/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,20)
Affinity DataKi:  0.0390nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347589(CHEMBL1802027)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C16H19N3O2/c1-10(20)17-7-4-13-15(11-2-3-11)18-19-8-5-14-12(16(13)19)6-9-21-14/h5,8,11H,2-4,6-7,9H2,1H3,(H,17,20)
Affinity DataKi:  0.0440nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347588(CHEMBL1802025)
Show SMILES CCc1nn2ccc3OCCc3c2c1CCNC(C)=O
Show InChI InChI=1S/C15H19N3O2/c1-3-13-11(4-7-16-10(2)19)15-12-6-9-20-14(12)5-8-18(15)17-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataKi:  0.0620nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347585(CHEMBL1802022)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-10-7-16-18(14-5-3-2-4-6-14)21-22-11-8-17-15(19(16)22)9-12-24-17/h2-6,8,11H,7,9-10,12H2,1H3,(H,20,23)
Affinity DataKi:  0.0820nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347587(CHEMBL1802024)
Show SMILES CCC(=O)NCCc1c(C)nn2ccc3OCCc3c12
Show InChI InChI=1S/C15H19N3O2/c1-3-14(19)16-7-4-11-10(2)17-18-8-5-13-12(15(11)18)6-9-20-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataKi:  0.0830nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347585(CHEMBL1802022)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-10-7-16-18(14-5-3-2-4-6-14)21-22-11-8-17-15(19(16)22)9-12-24-17/h2-6,8,11H,7,9-10,12H2,1H3,(H,20,23)
Affinity DataKi:  0.0850nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347590(CHEMBL1802028)
Show SMILES CCC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C17H21N3O2/c1-2-15(21)18-8-5-13-16(11-3-4-11)19-20-9-6-14-12(17(13)20)7-10-22-14/h6,9,11H,2-5,7-8,10H2,1H3,(H,18,21)
Affinity DataKi:  0.140nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347586(CHEMBL1802023)
Show SMILES CC(=O)NCCc1c(C)nn2ccc3OCCc3c12
Show InChI InChI=1S/C14H17N3O2/c1-9-11(3-6-15-10(2)18)14-12-5-8-19-13(12)4-7-17(14)16-9/h4,7H,3,5-6,8H2,1-2H3,(H,15,18)
Affinity DataKi:  0.160nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347587(CHEMBL1802024)
Show SMILES CCC(=O)NCCc1c(C)nn2ccc3OCCc3c12
Show InChI InChI=1S/C15H19N3O2/c1-3-14(19)16-7-4-11-10(2)17-18-8-5-13-12(15(11)18)6-9-20-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataKi:  0.190nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Affinity DataKi:  0.210nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347593(CHEMBL1802026)
Show SMILES CCC(=O)NCCc1c(CC)nn2ccc3OCCc3c12
Show InChI InChI=1S/C16H21N3O2/c1-3-13-11(5-8-17-15(20)4-2)16-12-7-10-21-14(12)6-9-19(16)18-13/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,20)
Affinity DataKi:  0.220nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Affinity DataKi:  0.240nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347589(CHEMBL1802027)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C16H19N3O2/c1-10(20)17-7-4-13-15(11-2-3-11)18-19-8-5-14-12(16(13)19)6-9-21-14/h5,8,11H,2-4,6-7,9H2,1H3,(H,17,20)
Affinity DataKi:  0.280nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347592(CHEMBL1802030)
Show SMILES CCC(=O)NCCc1c(nn2ccc3OCCc3c12)C(F)(F)F
Show InChI InChI=1S/C15H16F3N3O2/c1-2-12(22)19-6-3-10-13-9-5-8-23-11(9)4-7-21(13)20-14(10)15(16,17)18/h4,7H,2-3,5-6,8H2,1H3,(H,19,22)
Affinity DataKi:  0.310nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347592(CHEMBL1802030)
Show SMILES CCC(=O)NCCc1c(nn2ccc3OCCc3c12)C(F)(F)F
Show InChI InChI=1S/C15H16F3N3O2/c1-2-12(22)19-6-3-10-13-9-5-8-23-11(9)4-7-21(13)20-14(10)15(16,17)18/h4,7H,2-3,5-6,8H2,1H3,(H,19,22)
Affinity DataKi:  0.330nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347588(CHEMBL1802025)
Show SMILES CCc1nn2ccc3OCCc3c2c1CCNC(C)=O
Show InChI InChI=1S/C15H19N3O2/c1-3-13-11(4-7-16-10(2)19)15-12-6-9-20-14(12)5-8-18(15)17-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataKi:  0.420nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347591(CHEMBL1802029)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)C(F)(F)F
Show InChI InChI=1S/C14H14F3N3O2/c1-8(21)18-5-2-10-12-9-4-7-22-11(9)3-6-20(12)19-13(10)14(15,16)17/h3,6H,2,4-5,7H2,1H3,(H,18,21)
Affinity DataKi:  0.480nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347586(CHEMBL1802023)
Show SMILES CC(=O)NCCc1c(C)nn2ccc3OCCc3c12
Show InChI InChI=1S/C14H17N3O2/c1-9-11(3-6-15-10(2)18)14-12-5-8-19-13(12)4-7-17(14)16-9/h4,7H,3,5-6,8H2,1-2H3,(H,15,18)
Affinity DataKi:  0.530nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347591(CHEMBL1802029)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)C(F)(F)F
Show InChI InChI=1S/C14H14F3N3O2/c1-8(21)18-5-2-10-12-9-4-7-22-11(9)3-6-20(12)19-13(10)14(15,16)17/h3,6H,2,4-5,7H2,1H3,(H,18,21)
Affinity DataKi:  0.930nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347584(CHEMBL1802021)
Show SMILES CC(=O)NCCn1c(nc2ccc3OCCc3c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-10-11-22-18-15-9-12-24-17(15)8-7-16(18)21-19(22)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,20,23)
Affinity DataKi:  4.5nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347583(CHEMBL1802020)
Show SMILES CC(=O)NCCc1c(nc2ccc3OCCc3n12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-11-9-16-19(14-5-3-2-4-6-14)21-18-8-7-17-15(22(16)18)10-12-24-17/h2-8H,9-12H2,1H3,(H,20,23)
Affinity DataKi:  6.10nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347584(CHEMBL1802021)
Show SMILES CC(=O)NCCn1c(nc2ccc3OCCc3c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-10-11-22-18-15-9-12-24-17(15)8-7-16(18)21-19(22)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,20,23)
Affinity DataKi:  20nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347583(CHEMBL1802020)
Show SMILES CC(=O)NCCc1c(nc2ccc3OCCc3n12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-11-9-16-19(14-5-3-2-4-6-14)21-18-8-7-17-15(22(16)18)10-12-24-17/h2-8H,9-12H2,1H3,(H,20,23)
Affinity DataKi: >100nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Affinity DataEC50:  0.0260nMAssay Description:Agonist activity at human MT1 receptor expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP release after 30 mins by multilabel p...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347588(CHEMBL1802025)
Show SMILES CCc1nn2ccc3OCCc3c2c1CCNC(C)=O
Show InChI InChI=1S/C15H19N3O2/c1-3-13-11(4-7-16-10(2)19)15-12-6-9-20-14(12)5-8-18(15)17-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataEC50:  0.530nMAssay Description:Agonist activity at human MT2 receptor expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP release after 30 mins by multilabel p...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Affinity DataEC50:  0.820nMAssay Description:Agonist activity at human MT2 receptor expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP release after 30 mins by multilabel p...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347588(CHEMBL1802025)
Show SMILES CCc1nn2ccc3OCCc3c2c1CCNC(C)=O
Show InChI InChI=1S/C15H19N3O2/c1-3-13-11(4-7-16-10(2)19)15-12-6-9-20-14(12)5-8-18(15)17-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataEC50:  0.0210nMAssay Description:Agonist activity at human MT1 receptor expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP release after 30 mins by multilabel p...More data for this Ligand-Target Pair