simeprevir [Ligand Id: 7367] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL501849 (Olysio, Simeprevir, Tmc435, TMC 435, TMC-435, TMC 435350, TMC-435350, TMC435350) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| cathepsin S/Cathepsin S in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2954] [GtoPdb: 2353] [UniProtKB: P25774] | ||||||||
| ChEMBL | Inhibition of human cathepsin S in human JY cells assessed as p10 accumulation by fluorescence-based assay | B | 6.1 | pIC50 | 800 | nM | IC50 | Antimicrob Agents Chemother (2009) 53: 1377-1385 [PMID:19171797] |
| Hepatitis C virus serine protease, NS3/NS4A in Hepatitis C virus (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2095231] [UniProtKB: A3EZI9, D2K2A8] | ||||||||
| ChEMBL | Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (â «ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. | B | 9.3 | pKi | 0.5 | nM | Ki | US-8754106-B2. Macrocyclic inhibitors of hepatitis C virus (2014) |
| ChEMBL | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay | B | 9.44 | pKi | 0.36 | nM | Ki | Bioorg Med Chem (2014) 22: 6595-6615 [PMID:25456385] |
| NS3 in Hepatitis C virus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1293269] [UniProtKB: A3EZJ3] | ||||||||
| ChEMBL | Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 μM NS4A cofactor and inhibitor at 30 C. for 10 min, whereupon the reaction was initiated by addition of 0.5 μM substrate. Inhibitors were dissolved in DMSO, sonicated for 30 sec. and vortexed. | B | 9.3 | pKi | 0.5 | nM | Ki | US-8741926-B2. Macrocyclic inhibitors of hepatitis C virus (2014) |
| CoV Replicase polyprotein 1ab/CoV RNA-dependent RNA polymerase/CoV Non-structural protein 15/CoV Non-structural protein 13/Replicase polyprotein 1ab in Severe acute respiratory syndrome coronavirus 2 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523582] [GtoPdb: 3125, 3139, 3206, 3261] [UniProtKB: P0DTD1] | ||||||||
| ChEMBL | Inhibition of C-terminal His6-MBP-tagged SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by FRET assay | B | 5.02 | pIC50 | 9600 | nM | IC50 | Eur J Med Chem (2023) 250: 115172-115172 [PMID:36758304] |
| ChEMBL | Inhibition of SARS-CoV-2 RdRp preincubated for 5 mins followed by UTP addition measured after 20 mins by Picogreen fluorescence based assay | B | 5.26 | pIC50 | 5500 | nM | IC50 | Eur J Med Chem (2023) 250: 115172-115172 [PMID:36758304] |
| Hepatitis C virus genome polyprotein in Hepatitis C virus [GtoPdb: 2952] [UniProtKB: Q6GYR8] | ||||||||
| GtoPdb | - | - | 9.44 | pKi | 0.36 | nM | Ki | Bioorg Med Chem Lett (2008) 18: 4853-8 [PMID:18678486] |
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]
