agomelatine [Ligand Id: 198] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL10878 (Agomelatine, Valdoxan)
  • MT1 receptor/Melatonin receptor 1A in Human [ChEMBL: CHEMBL1945] [GtoPdb: 287] [UniProtKB: P48039]
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  • MT2 receptor/Melatonin receptor 1B in Human [ChEMBL: CHEMBL1946] [GtoPdb: 288] [UniProtKB: P49286]
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  • 5-HT2C receptor/Serotonin 2c (5-HT2c) receptor in Human [ChEMBL: CHEMBL225] [GtoPdb: 8] [UniProtKB: P28335]
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  • 5-HT2A receptor in Human [GtoPdb: 6] [UniProtKB: P28223]
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  • 5-HT2B receptor in Human [GtoPdb: 7] [UniProtKB: P41595]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
MT1 receptor/Melatonin receptor 1A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1945] [GtoPdb: 287] [UniProtKB: P48039]
ChEMBL Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand) B 9.74 pKi 0.18 nM Ki J. Med. Chem. (2000) 43: 4051-4062 [PMID:11063602]
ChEMBL Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins B 9.92 pKi 0.12 nM Ki MedChemComm (2014) 5: 1303-1308
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins B 9.92 pKi 0.12 nM Ki Eur. J. Med. Chem. (2016) 109: 360-370 [PMID:26820449]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method B 10 pKi 0.1 nM Ki Eur J Med Chem (2017) 141: 552-566 [PMID:29102176]
ChEMBL Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting B 10 pKi 0.1 nM Ki Bioorg. Med. Chem. Lett. (2013) 23: 430-434 [PMID:23265885]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins B 10 pKi 0.1 nM Ki Eur J Med Chem (2017) 127: 621-631 [PMID:28131094]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells B 10.22 pKi 0.06 nM Ki Bioorg. Med. Chem. (2008) 16: 8339-8348 [PMID:18778943]
ChEMBL Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand B 10.22 pKi 0.06 nM Ki J. Med. Chem. (2003) 46: 1127-1129 [PMID:12646022]
GtoPdb - - 10.4 pKi - - - Naunyn Schmiedebergs Arch. Pharmacol. (2003) 367: 553-61 [PMID:12764576];
J. Pharmacol. Exp. Ther. (1998) 285: 1239-45 [PMID:9618428]
ChEMBL Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay F 8.8 pEC50 1.6 nM EC50 Bioorg. Med. Chem. (2010) 18: 3426-3436 [PMID:20444610]
ChEMBL Agonist potency determined by [35S]GTP gamma-S binding assay using CHO cell lines for Melatonin receptor type 1A F 8.81 pEC50 1.56 nM EC50 J. Med. Chem. (2003) 46: 1127-1129 [PMID:12646022]
ChEMBL Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay B 8.85 pEC50 1.4 nM EC50 Eur. J. Med. Chem. (2016) 109: 360-370 [PMID:26820449]
ChEMBL Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay B 8.85 pEC50 1.4 nM EC50 Eur J Med Chem (2017) 127: 621-631 [PMID:28131094]
ChEMBL Agonist activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay F 8.85 pEC50 1.4 nM EC50 Eur J Med Chem (2017) 141: 552-566 [PMID:29102176]
ChEMBL Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay B 9.7 pEC50 0.2 nM EC50 MedChemComm (2014) 5: 1303-1308
MT2 receptor/Melatonin receptor 1B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1946] [GtoPdb: 288] [UniProtKB: P49286]
ChEMBL Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand) B 9.35 pKi 0.45 nM Ki J. Med. Chem. (2000) 43: 4051-4062 [PMID:11063602]
ChEMBL Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins B 9.42 pKi 0.38 nM Ki MedChemComm (2014) 5: 1303-1308
ChEMBL Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand B 9.57 pKi 0.27 nM Ki J. Med. Chem. (2003) 46: 1127-1129 [PMID:12646022]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells B 9.57 pKi 0.27 nM Ki Bioorg. Med. Chem. (2008) 16: 8339-8348 [PMID:18778943]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins B 9.68 pKi 0.21 nM Ki Eur. J. Med. Chem. (2016) 109: 360-370 [PMID:26820449]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins B 9.7 pKi 0.2 nM Ki Eur J Med Chem (2017) 127: 621-631 [PMID:28131094]
ChEMBL Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method B 9.7 pKi 0.2 nM Ki Eur J Med Chem (2017) 141: 552-566 [PMID:29102176]
ChEMBL Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting B 10 pKi 0.1 nM Ki Bioorg. Med. Chem. Lett. (2013) 23: 430-434 [PMID:23265885]
GtoPdb - - 10.5 pKi - - - Naunyn Schmiedebergs Arch. Pharmacol. (2003) 367: 553-61 [PMID:12764576];
J. Pharmacol. Exp. Ther. (1998) 285: 1239-45 [PMID:9618428]
ChEMBL Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay B 9.74 pEC50 0.18 nM EC50 Eur. J. Med. Chem. (2016) 109: 360-370 [PMID:26820449]
ChEMBL Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay B 9.74 pEC50 0.18 nM EC50 Eur J Med Chem (2017) 127: 621-631 [PMID:28131094]
ChEMBL Agonist activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay F 9.74 pEC50 0.18 nM EC50 Eur J Med Chem (2017) 141: 552-566 [PMID:29102176]
ChEMBL Agonist potency determined by [35S]GTP gamma-S binding assay using CHO cell lines for Melatonin receptor type 1B F 10 pEC50 0.1 nM EC50 J. Med. Chem. (2003) 46: 1127-1129 [PMID:12646022]
ChEMBL Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay F 10 pEC50 0.1 nM EC50 Bioorg. Med. Chem. (2008) 16: 8339-8348 [PMID:18778943]
ChEMBL Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay F 10 pEC50 0.1 nM EC50 Bioorg. Med. Chem. (2010) 18: 3426-3436 [PMID:20444610]
ChEMBL Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay B 10.16 pEC50 0.07 nM EC50 MedChemComm (2014) 5: 1303-1308
5-HT2C receptor/Serotonin 2c (5-HT2c) receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL225] [GtoPdb: 8] [UniProtKB: P28335]
ChEMBL Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 60 mins B 6.15 pKi 708 nM Ki Eur. J. Med. Chem. (2012) 49: 310-323 [PMID:22301214]
ChEMBL Displacement of [3H]-mesulergine from human 5-HT2C receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting method B 6.15 pKi 708 nM Ki Eur J Med Chem (2017) 141: 552-566 [PMID:29102176]
ChEMBL Displacement of [3H]mesulergine from human 5HT2C (VSV) receptor expressed in CHO cell membranes after 60 mins by scintillation counting method B 6.15 pKi 707.95 nM Ki MedChemComm (2014) 5: 1303-1308
GtoPdb - - 6.2 pKi - - - J. Pharmacol. Exp. Ther. (2003) 306: 954-64 [PMID:12750432]
ChEMBL Binding affinity to 5-HT2C receptor (unknown origin) B 6.2 pKi 630 nM Ki Eur. J. Med. Chem. (2016) 109: 360-370 [PMID:26820449]
5-HT2A receptor in Human [GtoPdb: 6] [UniProtKB: P28223]
GtoPdb - - 5.4 pKi - - - J. Pharmacol. Exp. Ther. (2003) 306: 954-64 [PMID:12750432]
5-HT2B receptor in Human [GtoPdb: 7] [UniProtKB: P41595]
GtoPdb - - 6.6 pKi - - - J. Pharmacol. Exp. Ther. (2003) 306: 954-64 [PMID:12750432]

ChEMBL data shown on this page come from version 26:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]