filorexant [Ligand Id: 4460] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL2107822 (Filorexant, MK-6096)
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
OX1 receptor/Orexin receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5113] [GtoPdb: 321] [UniProtKB: O43613]
ChEMBL Antagonist activity at human OX1R by radioligand displacement assay B 8.54 pKi 2.9 nM Ki Bioorg Med Chem Lett (2015) 25: 444-450 [PMID:25577040]
ChEMBL Binding affinity to orexin receptor 1 (unknown origin) B 8.6 pKi 2.5 nM Ki Bioorg Med Chem Lett (2013) 23: 4761-4769 [PMID:23891187]
ChEMBL Antagonist activity at orexin-1 receptor (unknown origin) B 8.6 pKi 2.5 nM Ki Bioorg Med Chem Lett (2015) 25: 2875-2887 [PMID:26045032]
ChEMBL Antagonist activity at human OX1R by FLIPR assay B 8.6 pKi 2.5 nM Ki Bioorg Med Chem Lett (2018) 28: 3283-3289 [PMID:30243589]
ChEMBL Binding affinity to OX1R (unknown origin) B 8.66 pKi 2.2 nM Ki J Med Chem (2016) 59: 504-530 [PMID:26317591]
GtoPdb - - 9.1 pKi - - - J Med Chem (2010) 53: 5320-32 [PMID:20565075];
Neuropharmacology (2012) 62: 978-87 [PMID:22019562];
Front Neurosci (2013) 7: 230 [PMID:24376396]
ChEMBL Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method B 9.2 pKi 0.63 nM Ki J Med Chem (2020) 63: 1528-1543 [PMID:31860301]
GtoPdb - - 9.2 pKi - - - J Med Chem (2020) 63: 1528-1543 [PMID:31860301]
ChEMBL Antagonist activity at human OX1R by FLIPR assay B 7.8 pIC50 16 nM IC50 Bioorg Med Chem Lett (2015) 25: 444-450 [PMID:25577040]
ChEMBL Antagonist activity at human OX1R expressed in CHO cell membranes assessed as inhibition of orexin-A-induced intracellular calcium release after 120 mins F 7.96 pIC50 11 nM IC50 J Med Chem (2016) 59: 504-530 [PMID:26317591]
OX1 receptor in Mouse [GtoPdb: 321] [UniProtKB: P58307]
OX1 receptor/Orexin receptor 1 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075232] [GtoPdb: 321] [UniProtKB: P56718]
ChEMBL Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430. B 8.54 pKi 2.9 nM Ki US-8569311-B2. Pyridyl piperidine orexin receptor antagonists (2013)
OX2 receptor/Orexin receptor 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4792] [GtoPdb: 322] [UniProtKB: O43614]
GtoPdb - - 9.1 pKi - - Ki J Med Chem (2010) 53: 5320-32 [PMID:20565075];
Neuropharmacology (2012) 62: 978-87 [PMID:22019562];
Front Neurosci (2013) 7: 230 [PMID:24376396]
ChEMBL Binding affinity to orexin receptor 2 (unknown origin) B 9.52 pKi 0.3 nM Ki Bioorg Med Chem Lett (2013) 23: 4761-4769 [PMID:23891187]
ChEMBL Antagonist activity at human OX2R by radioligand displacement assay B 9.52 pKi 0.3 nM Ki Bioorg Med Chem Lett (2015) 25: 444-450 [PMID:25577040]
ChEMBL Antagonist activity at orexin-2 receptor (unknown origin) B 9.52 pKi 0.3 nM Ki Bioorg Med Chem Lett (2015) 25: 2875-2887 [PMID:26045032]
ChEMBL Binding affinity to OX2R (unknown origin) B 9.52 pKi 0.3 nM Ki J Med Chem (2016) 59: 504-530 [PMID:26317591]
ChEMBL Antagonist activity at human OX2R by FLIPR assay B 9.52 pKi 0.3 nM Ki Bioorg Med Chem Lett (2018) 28: 3283-3289 [PMID:30243589]
GtoPdb - - 9.7 pKi - - - J Med Chem (2020) 63: 1528-1543 [PMID:31860301]
ChEMBL Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method B 9.7 pKi 0.2 nM Ki J Med Chem (2020) 63: 1528-1543 [PMID:31860301]
ChEMBL Antagonist activity at human OX2R by FLIPR assay B 7.77 pIC50 17 nM IC50 Bioorg Med Chem Lett (2015) 25: 444-450 [PMID:25577040]
ChEMBL Antagonist activity at human OX2R expressed in CHO cell membranes assessed as inhibition of orexin-A-induced intracellular calcium release after 120 mins F 7.96 pIC50 11 nM IC50 J Med Chem (2016) 59: 504-530 [PMID:26317591]
OX2 receptor in Mouse [GtoPdb: 322] [UniProtKB: P58308, P58308-2]
OX2 receptor/Orexin receptor 2 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1275216] [GtoPdb: 322] [UniProtKB: P56719]
ChEMBL Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430. B 9.51 pKi 0.31 nM Ki US-8569311-B2. Pyridyl piperidine orexin receptor antagonists (2013)

ChEMBL data shown on this page come from version 34:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]