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]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]
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 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]