nalfurafine [Ligand Id: 1651] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL267495 (MT-9938, Nalfurafina, Nalfurafine) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| CX3CR1/CX3C chemokine receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4843] [GtoPdb: 74] [UniProtKB: P49238] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1 | F | 5 | pIC50 | >10000 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| δ receptor/Delta-type opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL236] [GtoPdb: 317] [UniProtKB: P41143] | ||||||||
| ChEMBL | Displacement of [3H]U-69-593 from human DOR expressed in HEK293 cell membrane | B | 7.44 | pKi | 36.5 | nM | Ki | Bioorg Med Chem Lett (2022) 59: 128527-128527 [PMID:35007722] |
| ChEMBL | Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay | F | 7.13 | pEC50 | 74.1 | nM | EC50 | Bioorg Med Chem Lett (2014) 24: 4980-4983 [PMID:25283554] |
| δ receptor/Delta-type opioid receptor in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3222] [GtoPdb: 317] [UniProtKB: P32300] | ||||||||
| ChEMBL | Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum | B | 7.29 | pKi | 51.3 | nM | Ki | Bioorg Med Chem Lett (2014) 24: 4980-4983 [PMID:25283554] |
| δ receptor/Delta-type opioid receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL269] [GtoPdb: 317] [UniProtKB: P33533] | ||||||||
| ChEMBL | Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting | B | 9.43 | pKi | 0.37 | nM | Ki | Bioorg Med Chem Lett (2015) 25: 5326-5330 [PMID:26411794] |
| κ receptor/Kappa-type opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL237] [GtoPdb: 318] [UniProtKB: P41145] | ||||||||
| GtoPdb | - | - | 10.1 | pKd | - | - | - |
J Pharmacol Exp Ther (2005) 312: 220-30 [PMID:15383632]; Handb Exp Pharmacol (2022) 271: 137-162 [PMID:33834276] |
| ChEMBL | Binding affinity to kappa opioid receptor (unknown origin) | B | 6.77 | pKi | 170 | nM | Ki | Bioorg Med Chem Lett (2015) 25: 5326-5330 [PMID:26411794] |
| ChEMBL | Binding affinity to kappa opioid receptor | B | 9.64 | pKi | 0.23 | nM | Ki | Bioorg Med Chem Lett (2012) 22: 2689-2692 [PMID:22445285] |
| ChEMBL | Binding affinity to kappa opioid receptor (unknown origin) | B | 9.64 | pKi | 0.23 | nM | Ki | Bioorg Med Chem (2013) 21: 3032-3050 [PMID:23623711] |
| ChEMBL | Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane | B | 10.72 | pKi | 0.02 | nM | Ki | Bioorg Med Chem Lett (2022) 59: 128527-128527 [PMID:35007722] |
| ChEMBL | Agonist activity at FLAG-tagged human kappa opioid receptor expressed in HEK293 cells assessed as increase in beta-arrestin mediated p38 phosphorylation after 5 mins by Western blot analysis | B | 6.96 | pEC50 | 110 | nM | EC50 | J Med Chem (2018) 61: 9841-9878 [PMID:29939744] |
| ChEMBL | Agonist activity at FLAG-tagged human kappa opioid receptor expressed in HEK293 cells assessed as increase in ERK1/2 phosphorylation after 5 mins by Western blot analysis | B | 8.85 | pEC50 | 1.4 | nM | EC50 | J Med Chem (2018) 61: 9841-9878 [PMID:29939744] |
| ChEMBL | Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay | F | 10.3 | pEC50 | 0.05 | nM | EC50 | Bioorg Med Chem Lett (2014) 24: 4980-4983 [PMID:25283554] |
| ChEMBL | Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay | F | 10.47 | pEC50 | 0.03 | nM | EC50 | Bioorg Med Chem Lett (2015) 25: 5326-5330 [PMID:26411794] |
| ChEMBL | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding | F | 10.6 | pEC50 | 0.03 | nM | EC50 | Bioorg Med Chem (2008) 16: 1279-1286 [PMID:17981041] |
| κ receptor/Kappa-type opioid receptor in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4329] [GtoPdb: 318] [UniProtKB: P33534] | ||||||||
| ChEMBL | Agonist activity at KOR receptor in mouse vas deferens assessed as inhibition of electrically evoked vas deferens contraction | F | 10.44 | pIC50 | 0.04 | nM | IC50 | Eur J Med Chem (2022) 243: 114785-114785 [PMID:36179400] |
| κ receptor/Kappa-type opioid receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3614] [GtoPdb: 318] [UniProtKB: P34975] | ||||||||
| ChEMBL | Agonist activity at GFP-tagged rat kappa opioid receptor expressed in HEK293 cells assessed as increase in beta-arrestin mediated p38 phosphorylation after 5 mins by Western blot analysis | B | 8.28 | pEC50 | 5.2 | nM | EC50 | J Med Chem (2018) 61: 9841-9878 [PMID:29939744] |
| ChEMBL | Agonist activity at GFP-tagged rat kappa opioid receptor expressed in HEK293 cells assessed as increase in ERK1/2 phosphorylation after 5 mins by Western blot analysis | B | 9.3 | pEC50 | 0.5 | nM | EC50 | J Med Chem (2018) 61: 9841-9878 [PMID:29939744] |
| Kappa-type opioid receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3952] [UniProtKB: P41144] | ||||||||
| ChEMBL | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum | B | 9.65 | pKi | 0.23 | nM | Ki | Bioorg Med Chem Lett (2010) 20: 5035-5038 [PMID:20685120] |
| ChEMBL | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum | B | 9.65 | pKi | 0.23 | nM | Ki | Bioorg Med Chem (2011) 19: 1205-1221 [PMID:21256034] |
| ChEMBL | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum | B | 9.74 | pKi | 0.18 | nM | Ki | Bioorg Med Chem Lett (2014) 24: 4980-4983 [PMID:25283554] |
| ChEMBL | Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting | B | 9.77 | pKi | 0.17 | nM | Ki | Bioorg Med Chem Lett (2015) 25: 5326-5330 [PMID:26411794] |
| mitogen-activated protein kinase 1/Mitogen-activated protein kinase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4040] [GtoPdb: 1495] [UniProtKB: P28482] | ||||||||
| ChEMBL | Inhibition of ERK2 phosphorylation (unknown origin) | B | 9.26 | pEC50 | 0.55 | nM | EC50 | Eur J Med Chem (2019) 183: 111701-111701 [PMID:31550662] |
| mitogen-activated protein kinase 3/Mitogen-activated protein kinase 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3385] [GtoPdb: 1494] [UniProtKB: P27361] | ||||||||
| ChEMBL | Inhibition of ERK1 phosphorylation (unknown origin) | B | 9.26 | pEC50 | 0.55 | nM | EC50 | Eur J Med Chem (2019) 183: 111701-111701 [PMID:31550662] |
| μ receptor/Mu-type opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372] | ||||||||
| ChEMBL | Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane | B | 9.15 | pKi | 0.7 | nM | Ki | Bioorg Med Chem Lett (2022) 59: 128527-128527 [PMID:35007722] |
| ChEMBL | Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay | F | 9.14 | pEC50 | 0.72 | nM | EC50 | Bioorg Med Chem Lett (2014) 24: 4980-4983 [PMID:25283554] |
| μ receptor/Mu-type opioid receptor in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2858] [GtoPdb: 319] [UniProtKB: P42866] | ||||||||
| ChEMBL | Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum | B | 9.37 | pKi | 0.43 | nM | Ki | Bioorg Med Chem Lett (2014) 24: 4980-4983 [PMID:25283554] |
| Mu-type opioid receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4354] [UniProtKB: P97266] | ||||||||
| ChEMBL | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain | B | 9.24 | pKi | 0.58 | nM | Ki | Bioorg Med Chem Lett (2010) 20: 5035-5038 [PMID:20685120] |
| ChEMBL | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain | B | 9.24 | pKi | 0.58 | nM | Ki | Bioorg Med Chem (2011) 19: 1205-1221 [PMID:21256034] |
| ChEMBL | Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting | B | 9.41 | pKi | 0.39 | nM | Ki | Bioorg Med Chem Lett (2015) 25: 5326-5330 [PMID:26411794] |
| OX1 receptor/Orexin/Hypocretin receptor type 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5113] [GtoPdb: 321] [UniProtKB: O43613] | ||||||||
| ChEMBL | Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used. | B | 5.78 | pIC50 | 1650 | nM | IC50 | US-10377763-B2. Morphinan derivative and medical usage thereof (2019) |
| ChEMBL | Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used. | B | 7.08 | pIC50 | 82.8 | nM | IC50 | US-10377763-B2. Morphinan derivative and medical usage thereof (2019) |
| OX2 receptor/Orexin receptor type 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4792] [GtoPdb: 322] [UniProtKB: O43614] | ||||||||
| ChEMBL | Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used. | B | 5 | pIC50 | >10000 | nM | IC50 | US-10377763-B2. Morphinan derivative and medical usage thereof (2019) |
| ChEMBL | Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used. | B | 5 | pIC50 | >10000 | nM | IC50 | US-10377763-B2. Morphinan derivative and medical usage thereof (2019) |
ChEMBL data shown on this page come from version 36:
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]
