Compile Data Set for Download or QSAR
Found 1905 Enz. Inhib. hit(s) with Target = 'Melatonin receptor type 1A'
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50118462(2,2,2-Trifluoro-N-[2-(6-methoxy-2-phenyl-3H-inden-...)
Show SMILES COc1ccc2CC(=C(CCNC(=O)C(F)(F)F)c2c1)c1ccccc1
Show InChI InChI=1S/C20H18F3NO2/c1-26-15-8-7-14-11-17(13-5-3-2-4-6-13)16(18(14)12-15)9-10-24-19(25)20(21,22)23/h2-8,12H,9-11H2,1H3,(H,24,25)
Affinity DataKi:  0.00602nMAssay Description:Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343598(CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1
Show InChI InChI=1S/C19H19NO3/c1-12(21)20-7-4-15-17(14-5-8-22-11-14)10-13-2-3-18-16(19(13)15)6-9-23-18/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,20,21)
Affinity DataKi:  0.00650nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093262(CHEMBL131252 | N-(9-Methoxy-2,3-dihydro-1H-phenale...)
Show SMILES CCCC(=O)NCC1CCc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C19H23NO2/c1-3-5-17(21)20-12-15-9-8-13-6-4-7-14-10-11-16(22-2)19(15)18(13)14/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,20,21)
Affinity DataKi:  0.00800nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More 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
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 [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343600(CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...)
Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C15H16BrNO2/c1-9(18)17-6-4-11-13(16)8-10-2-3-14-12(15(10)11)5-7-19-14/h2-3H,4-8H2,1H3,(H,17,18)
Affinity DataKi:  0.00870nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0100nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50114718(But-3-enoic acid [2-(5-methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(=O)CC=C)c2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-3-7-20(23)22-13-12-17-18-14-16(24-2)10-11-19(18)25-21(17)15-8-5-4-6-9-15/h3-6,8-11,14H,1,7,12-13H2,2H3,(H,22,23)
Affinity DataKi:  0.0100nMAssay Description:Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50114703(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
Affinity DataKi:  0.0100nMAssay Description:Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50114703(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
Affinity DataKi:  0.0100nMAssay Description:Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093275(CHEMBL132802 | N-(9-Methoxy-2,3-dihydro-1H-phenale...)
Show SMILES COc1ccc2cccc3CCC(CNC(C)=O)c1c23
Show InChI InChI=1S/C17H19NO2/c1-11(19)18-10-14-7-6-12-4-3-5-13-8-9-15(20-2)17(14)16(12)13/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19)
Affinity DataKi:  0.0100nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093293(CHEMBL336054 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES CCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
Show InChI InChI=1S/C19H23NO3/c1-4-17(21)20-11-13-5-8-14-15(22-2)9-6-12-7-10-16(23-3)19(13)18(12)14/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,20,21)
Affinity DataKi:  0.0120nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50118435(2,2,2-Trifluoro-N-[2-(6-methoxy-indan-1-yl)-ethyl]...)
Show SMILES COc1ccc2CC[C@@H](CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C14H16F3NO2/c1-20-11-5-4-9-2-3-10(12(9)8-11)6-7-18-13(19)14(15,16)17/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)/t10-/m0/s1
Affinity DataKi:  0.0123nMAssay Description:Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343607(CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C
Show InChI InChI=1S/C19H25NO2/c1-4-18(21)20-9-7-14-16(12(2)3)11-13-5-6-17-15(19(13)14)8-10-22-17/h5-6,12H,4,7-11H2,1-3H3,(H,20,21)
Affinity DataKi:  0.0130nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0130nMAssay Description:Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50118470(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
Affinity DataKi:  0.0138nMAssay Description:Binding affinity against human Melatonin receptor type 1A (MT1)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50118470(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
Affinity DataKi:  0.0140nMAssay Description:Binding affinity to human MT1 expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50471134(CHEMBL64664)
Show SMILES CCC(=O)NCCn1c(cc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C19H20N2O/c1-2-19(22)20-12-13-21-17-11-7-6-10-16(17)14-18(21)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,20,22)
Affinity DataKi:  0.0140nMAssay Description:Displacement of 2-[125I]iodomelatonin from melatonin receptor (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50471125(CHEMBL433237)
Show SMILES CCC(=O)NCCn1c(cc2ccc(OC)cc12)-c1ccccc1
Show InChI InChI=1S/C20H22N2O2/c1-3-20(23)21-11-12-22-18(15-7-5-4-6-8-15)13-16-9-10-17(24-2)14-19(16)22/h4-10,13-14H,3,11-12H2,1-2H3,(H,21,23)
Affinity DataKi:  0.0140nMAssay Description:Binding affinity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin (100 pM) as labelled ligandMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093286(CHEMBL336509 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES COc1ccc2ccc(OC)c3C(CNC(C)=O)CCc1c23
Show InChI InChI=1S/C18H21NO3/c1-11(20)19-10-13-4-7-14-15(21-2)8-5-12-6-9-16(22-3)18(13)17(12)14/h5-6,8-9,13H,4,7,10H2,1-3H3,(H,19,20)
Affinity DataKi:  0.0150nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093279(CHEMBL340832 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES CCCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
Show InChI InChI=1S/C20H25NO3/c1-4-5-18(22)21-12-14-6-9-15-16(23-2)10-7-13-8-11-17(24-3)20(14)19(13)15/h7-8,10-11,14H,4-6,9,12H2,1-3H3,(H,21,22)
Affinity DataKi:  0.0160nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50034110(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
Affinity DataKi:  0.0170nMAssay Description:Binding affinity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin (100 pM) as labelled ligandMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50034110(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
Affinity DataKi:  0.0170nMAssay Description:Binding affinity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin as labelled ligandMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50034110(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
Affinity DataKi:  0.0200nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50114725(CHEMBL314512 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(=O)C=C)c2c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO3/c1-3-19(22)21-12-11-16-17-13-15(23-2)9-10-18(17)24-20(16)14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,21,22)
Affinity DataKi:  0.0200nMAssay Description:Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50043287(CHEMBL33415 | Melatonin,2-Bromo | N-[2-(2-Bromo-5-...)
Show SMILES COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0200nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0210nMAssay Description:Inhibition of 2-[125I]iodomelatonin binding to melatonin receptor in quail brain as 1/KaMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50118446(2,2,2-Trifluoro-N-[2-(6-methoxy-indan-1-yl)-ethyl]...)
Show SMILES COc1ccc2CCC(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C14H16F3NO2/c1-20-11-5-4-9-2-3-10(12(9)8-11)6-7-18-13(19)14(15,16)17/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)
Affinity DataKi:  0.0225nMAssay Description:Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50118456(CHEMBL334645 | N-[2-(6-Methoxy-3H-inden-1-yl)-ethy...)
Show SMILES CCC(=O)NCCC1=CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H19NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17)
Affinity DataKi:  0.0231nMAssay Description:Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343608(CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H23NO2/c1-11(2)16-10-13-4-5-17-15(7-9-21-17)18(13)14(16)6-8-19-12(3)20/h4-5,11H,6-10H2,1-3H3,(H,19,20)
Affinity DataKi:  0.0240nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093263(CHEMBL133416 | Cyclopropanecarboxylic acid (4,9-di...)
Show SMILES COc1ccc2ccc(OC)c3C(CNC(=O)C4CC4)CCc1c23
Show InChI InChI=1S/C20H23NO3/c1-23-16-9-6-12-7-10-17(24-2)19-14(5-8-15(16)18(12)19)11-21-20(22)13-3-4-13/h6-7,9-10,13-14H,3-5,8,11H2,1-2H3,(H,21,22)
Affinity DataKi:  0.0260nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More 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
LigandPNGBDBM50575683(CHEMBL4868554)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C16H20N2OS/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
Affinity DataKi:  0.0270nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50125758(CHEMBL14417 | N-[2-(7-{10-[8-(2-Acetylamino-ethyl)...)
Show SMILES CC(=O)NCCc1cccc2ccc(OCCCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
Show InChI InChI=1S/C38H48N2O4/c1-29(41)39-23-21-33-15-11-13-31-17-19-35(27-37(31)33)43-25-9-7-5-3-4-6-8-10-26-44-36-20-18-32-14-12-16-34(38(32)28-36)22-24-40-30(2)42/h11-20,27-28H,3-10,21-26H2,1-2H3,(H,39,41)(H,40,42)
Affinity DataKi:  0.0300nMAssay Description:Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]-iodomelatonin as ra...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Sheep)
Massachusetts General Hospital

Curated by PDSP Ki Database
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0300nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50093264(CHEMBL130214 | N-(8-Methoxy-acenaphthen-1-ylmethyl...)
Show SMILES CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C18H21NO2/c1-3-5-16(20)19-11-14-10-13-7-4-6-12-8-9-15(21-2)18(14)17(12)13/h4,6-9,14H,3,5,10-11H2,1-2H3,(H,19,20)
Affinity DataKi:  0.0300nMAssay Description:Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50117886(CHEMBL3612603)
Show SMILES CCC(=O)NCC1CCc2c(OC)cccc2N1C
Show InChI InChI=1S/C15H22N2O2/c1-4-15(18)16-10-11-8-9-12-13(17(11)2)6-5-7-14(12)19-3/h5-7,11H,4,8-10H2,1-3H3,(H,16,18)
Affinity DataKi:  0.0300nMAssay Description:Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 minsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(GUINEA PIG)
Glaxo Wellcome Research and Development, Ltd.

Curated by PDSP Ki Database
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0300nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50425202(CHEMBL2314259)
Show SMILES COc1ccc2ccc(OC)c(\C=C\NC(C)=O)c2c1
Show InChI InChI=1S/C16H17NO3/c1-11(18)17-9-8-14-15-10-13(19-2)6-4-12(15)5-7-16(14)20-3/h4-10H,1-3H3,(H,17,18)/b9-8+
Affinity DataKi:  0.0300nMAssay Description:Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103443(US8552037, 90)
Show SMILES CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m0/s1
Affinity DataKi:  0.0310nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343605(2,2,2-Trifluoro-N-[2-(7-isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(=O)C(F)(F)F)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H20F3NO2/c1-10(2)14-9-11-3-4-15-13(6-8-24-15)16(11)12(14)5-7-22-17(23)18(19,20)21/h3-4,10H,5-9H2,1-2H3,(H,22,23)
Affinity DataKi:  0.0320nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50118453((S) N-[2-(6-Methoxy-indan-1-yl)-ethyl]-butyramide ...)
Show SMILES CCCC(=O)NCC[C@@H]1CCc2ccc(OC)cc12
Show InChI InChI=1S/C16H23NO2/c1-3-4-16(18)17-10-9-13-6-5-12-7-8-14(19-2)11-15(12)13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
Affinity DataKi:  0.0321nMAssay Description:Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50043287(CHEMBL33415 | Melatonin,2-Bromo | N-[2-(2-Bromo-5-...)
Show SMILES COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0360nMAssay Description:Binding affinity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin (100 pM) as labelled ligandMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries, Ltd

Curated by ChEMBL
LigandPNGBDBM50043287(CHEMBL33415 | Melatonin,2-Bromo | N-[2-(2-Bromo-5-...)
Show SMILES COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0360nMAssay Description:Binding affinity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin as labelled ligandMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103449(US8552037, 97)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C15H18N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)
Affinity DataKi:  0.0370nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore 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
LigandPNGBDBM50139843(CHEMBL3765540)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccccc1
Show InChI InChI=1S/C18H18N2O3/c1-12(21)19-11-10-14-17-15(8-9-16(20-17)22-2)23-18(14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,19,21)
Affinity DataKi:  0.0400nMAssay Description:Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(GUINEA PIG)
Glaxo Wellcome Research and Development, Ltd.

Curated by PDSP Ki Database
LigandPNGBDBM29611(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Affinity DataKi:  0.0400nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50035179(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
Affinity DataKi:  0.0400nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50114732(1-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-3...)
Show SMILES CNC(=O)NCCc1c(oc2ccc(OC)cc12)-c1ccccc1
Show InChI InChI=1S/C19H20N2O3/c1-20-19(22)21-11-10-15-16-12-14(23-2)8-9-17(16)24-18(15)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,20,21,22)
Affinity DataKi:  0.0400nMAssay Description:Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...More data for this Ligand-Target Pair
Displayed 1 to 50 (of 1905 total ) | Next | Last >>
Jump to: