aprepitant [Ligand Id: 3490] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL1471 (Aponvie, Aprepitant, Cinvanti, Emend, L-754,030, MK-0869, MK-869, NSC-748825, Ono-7436) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
| ChEMBL | CYP3A4 Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a reaction solution was prepared by diluting the solution. Enzyme reaction was performed by incubating in a potassium phosphate buffer solution (pH 7.4) containing 1 nM to 20 μM test compound, 3.2 mM magnesium chloride, 0.2 pmol human CYP3A4 (BD Biosciences), 0.5 mM reduced nicotinamide adenine dinucleotide phosphate (NADPH) and 3 μM Luciferin-IPA (Promega) at 37° C. for 10 minutes. The volume of the reaction solution was 50 μL/well. The 30-minute pre-incubation group was incubated at 37° C. for 30 minutes before adding the substrate, the Luciferin-IPA solution (125 μL/well). At the end of the enzyme reaction, 50 μL/well of a Luciferin detection reagent (Promega) was added to the wells, and the plate was left at room temperature for 20 minutes. Then, the emission intensities were measured with Infinite M1000 (TECAN). The enzyme activities (%) relative to the value of the group to which the test compound was not added were calculated. A dose-response curve was drawn using analysis software, GraphPad Prism (GraphPad Software), and the concentration of each compound that exhibited 50% inhibition, IC50, was calculated. As a comparative example, aprepitant, which is an NK1 receptor antagonist, was tested in the same manner. | B | 7.7 | pIC50 | 20 | nM | IC50 | US-9708266-B2. Cyclohexyl pyridine derivative (2017) |
| ChEMBL | Inhibitory Effect on CYP3A4: A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a reaction solution was prepared by diluting the solution. Enzyme reaction was performed by incubating in a potassium phosphate buffer solution (pH 7.4) containing 1 nM to 20 μM test compound, 3.2 mM magnesium chloride, 0.2 pmol human CYP3A4 (BD Biosciences), 0.5 mM reduced nicotinamide adenine dinucleotide phosphate (NADPH) and 3 μM Luciferin-IPA (Promega) at 37° C. for 10 minutes. The volume of the reaction solution was 50 μL/well. The 30-minute pre-incubation group was incubated at 37° C. for 30 minutes before adding the substrate, the Luciferin-IPA solution (12.5 μL/well). At the end of the enzyme reaction, 50 μL/well of a Luciferin detection reagent (Promega) was added to the wells, and the plate was left at room temperature for 20 minutes. Then, the emission intensities were measured with Infinite M1000 (TECAN). The enzyme activities (%) relative to the value of the group to which the test compound was not added were calculated. A dose-response curve was drawn using analysis software, GraphPad Prism (GraphPad Software), and the concentration of each compound that exhibited 50% inhibition, IC50, was calculated. As a comparative example, aprepitant, which is an NK1 receptor antagonist, was tested in the same manner. | B | 7.7 | pIC50 | 20 | nM | IC50 | US-10100030-B2. Carboxymethyl piperidine derivative (2018) |
| ChEMBL | Inhibition Assay: A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a reaction solution was prepared by diluting the solution. Enzyme reaction was performed by incubating in a potassium phosphate buffer solution (pH 7.4) containing 1 nM to 20 μM test compound, 3.2 mM magnesium chloride, 0.2 pmol human CYP3A4 (BD Biosciences), 0.5 mM reduced nicotinamide adenine dinucleotide phosphate (NADPH) and 3 μM Luciferin-IPA (Promega) at 37° C. for 10 minutes. The volume of the reaction solution was 50 μL/well. The 30-minute pre-incubation group was incubated at 37° C. for 30 minutes before adding tire substrate, the Luciferin-IPA solution (12.5 μL/well). At the end of the enzyme reaction, 50 μL/well of a Luciferin detection reagent (Promega) was added to the wells, and the plate was left at room temperature for 20 minutes. Then, the emission intensities were measured with Infinite M1000 (TECAN). The enzyme activities (%) relative to the value of the group to which the test compound was not added were calculated. A dose-response curve was drawn using analysis software, GraphPad Prism (GraphPad Software), and the concentration of each compound that exhibited 50% inhibition, IC50, was calculated. As a comparative example, aprepitant, which is an NK1 receptor antagonist, was tested in the same manner. | B | 7.7 | pIC50 | 20 | nM | IC50 | US-10011568-B2. Cyclohexyl pyridine derivative (2018) |
| FPR1/fMet-Leu-Phe receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3359] [GtoPdb: 222] [UniProtKB: P21462] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1 | F | 4.94 | pIC50 | 11590.1 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| GPR183/G-protein coupled receptor 183 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3259470] [GtoPdb: 81] [UniProtKB: P32249] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 | F | 5.35 | pIC50 | 4512.74 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| GPR35/G-protein coupled receptor 35 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1293267] [GtoPdb: 102] [UniProtKB: Q9HC97] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35 | F | 5.2 | pIC50 | 6238.53 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| NK3 receptor/Neuromedin-K receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4429] [GtoPdb: 362] [UniProtKB: P29371] | ||||||||
| ChEMBL | Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cells | B | 6.34 | pKi | 454.1 | nM | Ki | J Med Chem (2012) 55: 5061-5076 [PMID:22574973] |
| GPR65/Psychosine receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3714081] [GtoPdb: 113] [UniProtKB: Q8IYL9] | ||||||||
| ChEMBL | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65 | F | 5.73 | pIC50 | 1873.6 | nM | IC50 | EUbOPEN Chemogenomics Library - GPCR Dose-Respose |
| NK1 receptor/Substance-P receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL249] [GtoPdb: 360] [UniProtKB: P25103] | ||||||||
| ChEMBL | Competitive inhibition of human NK1 F264Y6.51 mutant expressed in HEK293 cells assessed as decrease in SP1-induced [3H]IP accumulation after 20 mins | B | 8.08 | pKd | 8.32 | nM | Kd | J Med Chem (2012) 55: 5061-5076 [PMID:22574973] |
| ChEMBL | Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells | B | 8.52 | pKi | 3 | nM | Ki | J Med Chem (2012) 55: 5061-5076 [PMID:22574973] |
| ChEMBL | Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in HEK293 cells | B | 9.1 | pKi | 0.8 | nM | Ki | J Med Chem (2012) 55: 5061-5076 [PMID:22574973] |
| GtoPdb | - | - | 10.05 | pKi | 0.09 | nM | Ki |
J Med Chem (1998) 41: 4607-14 [PMID:9804700]; J Med Chem (2000) 43: 1234-41 [PMID:10737756] |
| ChEMBL | Binding affinity to NK1 receptor (unknown origin) | B | 10.1 | pKi | 0.08 | nM | Ki | Bioorg Med Chem Lett (2014) 24: 510-514 [PMID:24374277] |
| ChEMBL | Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand preincubated for 10 mins followed by 30 min incubation with antagonist and SP by HTRF-FRET assay | F | 8.85 | pIC50 | 1.41 | nM | IC50 | J Med Chem (2021) 64: 10350-10370 [PMID:34236855] |
| ChEMBL | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand | B | 10 | pIC50 | 0.1 | nM | IC50 | Bioorg Med Chem Lett (2002) 12: 3195-3198 [PMID:12372532] |
| ChEMBL | compounds were evaluated for inhibitory activity against human Tachykinin receptor 1 | B | 10.05 | pIC50 | 0.09 | nM | IC50 | J Med Chem (2000) 43: 1234-1241 [PMID:10737756] |
| ChEMBL | Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells | B | 10.05 | pIC50 | 0.09 | nM | IC50 | Bioorg Med Chem Lett (2006) 16: 4497-4503 [PMID:16824752] |
| ChEMBL | Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells | B | 10.05 | pIC50 | 0.09 | nM | IC50 | Bioorg Med Chem Lett (2006) 16: 4504-4511 [PMID:16831551] |
| ChEMBL | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells | B | 10.05 | pIC50 | 0.09 | nM | IC50 | Bioorg Med Chem Lett (2007) 17: 5310-5315 [PMID:17723300] |
| ChEMBL | Inhibition of NK1 receptor | B | 10.05 | pIC50 | 0.09 | nM | IC50 | J Med Chem (2008) 51: 4359-4369 [PMID:18570365] |
| ChEMBL | Antagonist activity at NK1 receptor (unknown origin) | B | 10.05 | pIC50 | 0.09 | nM | IC50 | Bioorg Med Chem (2013) 21: 6264-6273 [PMID:24075145] |
| ChEMBL | Antagonist activity at human neurokinin receptor 1 assessed as inhibition of 125I-substance P binding to receptor by radioligand binding assay | B | 10.05 | pIC50 | 0.09 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 3283-3289 [PMID:30243589] |
| ChEMBL | Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells | B | 10.05 | pIC50 | 0.09 | nM | IC50 | J Med Chem (1998) 41: 4607-4614 [PMID:9804700] |
| ChEMBL | Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells | B | 10.05 | pIC50 | 0.09 | nM | IC50 | J Med Chem (2021) 64: 9786-9874 [PMID:34213340] |
| ChEMBL | In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1 | B | 10.05 | pIC50 | 0.09 | nM | IC50 | J Med Chem (2001) 44: 4296-4299 [PMID:11708932] |
| Substance-P receptor in Meriones unguiculatus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1764942] [UniProtKB: Q5DUB1] | ||||||||
| ChEMBL | Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method | B | 10.05 | pIC50 | 0.09 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 3039-3043 [PMID:26048800] |
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]
