aprepitant [Ligand Id: 3490] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL1471 (Aprepitant, Cinvanti, Emend, L-754,030, MK-0869, MK-869, NSC-748825)
  • NK1 receptor/Neurokinin 1 receptor in Human [ChEMBL: CHEMBL249] [GtoPdb: 360] [UniProtKB: P25103]
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  • NK3 receptor/Neurokinin 3 receptor in Human [ChEMBL: CHEMBL4429] [GtoPdb: 362] [UniProtKB: P29371]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
NK1 receptor/Neurokinin 1 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]-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]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 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 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]
NK3 receptor/Neurokinin 3 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]
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 32:

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
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]