Simeprevir (Synonyms: TMC435; TMC435350)

Name: Simeprevir
Brand: MedChemExpress
SKU: HY-10241
Rating: 5.0 (47 reviews)

Cat. No.: HY-10241 Purity: 98.79%: Data Sheet
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Simeprevir (TMC435; TMC435350) is an oral, potent and highly specific hepatitis C virus (HCV) NS3/4A protease inhibitor with a K_i of 0.36 nM. Simeprevir inhibits HCV replication with an EC₅₀ of 7.8 nM. Simeprevir also potently suppresses SARS-CoV-2 replication and synergizes with Remdesivir. Simeprevir inhibits the main protease (M^pro) and the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2, and also modulates host immune responses.

For research use only. We do not sell to patients.

Simeprevir Chemical Structure

CAS No. : 923604-59-5

Size	Stock	Quantity
Solid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO ready for reconstitution	In-stock	Estimated Time of Arrival: December 31
Solution
10 mM * 1 mL in DMSO	In-stock	Estimated Time of Arrival: December 31
Solid
5 mg	In-stock	Estimated Time of Arrival: December 31
10 mg	In-stock	Estimated Time of Arrival: December 31
25 mg	In-stock	Estimated Time of Arrival: December 31
50 mg	In-stock	Estimated Time of Arrival: December 31
100 mg	In-stock	Estimated Time of Arrival: December 31
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Based on 47 publication(s) in Google Scholar

Other Forms of Simeprevir:

Simeprevir-¹³C,d₃ Get quote
Simeprevir sodium Get quote

42 Publications Citing Use of MCE Simeprevir

: Simeprevir purchased from MedChemExpress. Usage Cited in: Eur J Med Chem. 2018 Jan 1;143:1053-1065. [Abstract]; Huh7.5 cells are infected with HCV and simultaneously treated with 7f (10 μM) or DAA (0.04 μM Simeprevir, 0.08 μM Sofosbuvir, or 16 pM Daclatasvir) or 7f plus DAA.

: Simeprevir purchased from MedChemExpress. Usage Cited in: Biomed Res Int. 2017;2017:1236801. [Abstract]; Huh7.5 (HCV+) cells are treated with 1 μM of Simeprevir or solvent control. At 24 hours, the cells are washed and continuously incubated with fresh culture media containing drugs again for 48 hours. The cultural supernatants are then harvested and directly incubated to naïve Huh7.5 cells. After been passaged 1~3 times, the newly infected cells are treated with 1 μM of Simeprevir for 72 hours. Intracellular proteins are extracted and detected with WB.

: Simeprevir purchased from MedChemExpress. Usage Cited in: J Med Chem. 2016 Nov 23;59(22):10268-10284. [Abstract]; Huh7.5 cells are infected with HCV (45 IU/cell) and simultaneously treated with Simeprevir (A, 0.025 μM), Sofosbuvir (B, 0.1 μM), or Daclatasvir (C, 16 pM) alone or with 1 (6.25 μM).

: Simeprevir purchased from MedChemExpress. Usage Cited in: Int J Radiat Oncol Biol Phys. 2016 Nov 15;96(4):867-876. [Abstract]; Simeprevir inhibits DNA damage repair following irradiation. U251, BT474, and HepG2 cells are pretreated with Simeprevir or DMSO and irradiated at a dose of 6 Gy. After 6 hours, prolongation of γH2AX foci is detected in Simeprevir-treated cells along with decreased phosphorylation of DNA-PKcs, indicating impaired nonhomologous end-joining repair.

: Simeprevir purchased from MedChemExpress. Usage Cited in: College of Medicine/School of Medicine. Seoul National University. 2016 Aug.; Pharmacologic inhibition of PI4KIIIα using Simeprevir increases the radiosensitivity in U251 cells.

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Biological Activity
Purity & Documentation
References
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Description

IC₅₀ & Target

K_i: 0.36 nM (HCV NS3/4A protease)^[1]
EC₅₀: 7.8 nM (HCV replication)^[1]
IC₅₀: 9.6±2.3 μM (SARS-CoV-2 M^pro), 5.5±0.2 μM (SARS-CoV-2 RdRp)^[4]

Cellular Effect

Cell Line	Type	Value	Description	References
HT-1080	CC₅₀	16 μM Compound: TMC-435350	Cytotoxicity against human HT1080 cells after 3 to 4 days by resazurin proliferation assay Cytotoxicity against human HT1080 cells after 3 to 4 days by resazurin proliferation assay	[PMID: 19171797]
Huh-7	EC₅₀	1.4 nM Compound: TMC-435	Antiviral activity against HCV 1b infected in human Huh-7 cells after 48hrs by luciferase assay Antiviral activity against HCV 1b infected in human Huh-7 cells after 48hrs by luciferase assay	[PMID: 21067923]
Huh-7	EC₅₀	11 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing WT NS3 infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing WT NS3 infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	11 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R109K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R109K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	12 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80L mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80L mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	13 nM Compound: TMC-435350	Antiviral activity against Hepatitis C virus 1b infected in human HuH7 cells assessed as viral RNA level after 72 hrs by quantitative reverse transcriptase PCR Antiviral activity against Hepatitis C virus 1b infected in human HuH7 cells assessed as viral RNA level after 72 hrs by quantitative reverse transcriptase PCR	[PMID: 19171797]
Huh-7	EC₅₀	1362 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	16867 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R and D168A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R and D168A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	17917 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168V mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168V mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	18 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36L mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36L mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	18 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q41R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q41R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	1815 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S and Q80R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S and Q80R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	2.3 nM Compound: TMC-435	Antiviral activity against HCV 1a infected in human Huh-7 cells after 48hrs by luciferase assay Antiviral activity against HCV 1a infected in human Huh-7 cells after 48hrs by luciferase assay	[PMID: 21067923]
Huh-7	EC₅₀	2.7 nM Compound: TMC-435350	Antiviral activity against HCV1b harboring Q80Q polymorphism in NS3 protease gene infected in human Huh7/Lunet cells assessed as inhibition of viral replication after 3 days by luciferase based transient-transfection assay Antiviral activity against HCV1b harboring Q80Q polymorphism in NS3 protease gene infected in human Huh7/Lunet cells assessed as inhibition of viral replication after 3 days by luciferase based transient-transfection assay	[PMID: 20855726]
Huh-7	EC₅₀	20 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36M mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36M mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	20.1 nM Compound: TMC-435350	Antiviral activity against HCV1b harboring Q80K polymorphism in NS3 protease gene infected in human Huh7/Lunet cells assessed as inhibition of viral replication after 3 days by luciferase based transient-transfection assay Antiviral activity against HCV1b harboring Q80K polymorphism in NS3 protease gene infected in human Huh7/Lunet cells assessed as inhibition of viral replication after 3 days by luciferase based transient-transfection assay	[PMID: 20855726]
Huh-7	EC₅₀	206 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	21 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155Q mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155Q mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	2149 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156V mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156V mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	22 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	22 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V170A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V170A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	23203 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	25.2 nM Compound: TMC-435350	Antiviral activity against Hepatitis C virus 1b isolate con1 infected in human HuH7 cells assessed as viral RNA level after 72 hrs by quantitative reverse transcriptase PCR Antiviral activity against Hepatitis C virus 1b isolate con1 infected in human HuH7 cells assessed as viral RNA level after 72 hrs by quantitative reverse transcriptase PCR	[PMID: 19171797]
Huh-7	EC₅₀	260 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	28.4 nM Compound: TMC-435350	Antiviral activity against HCV 1a H77 infected in human HuH7 cells assessed as viral RNA level after 72 hrs by quantitative reverse transcriptase PCR Antiviral activity against HCV 1a H77 infected in human HuH7 cells assessed as viral RNA level after 72 hrs by quantitative reverse transcriptase PCR	[PMID: 19171797]
Huh-7	EC₅₀	2853 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R and R155K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R and R155K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	3 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156S mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156S mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	3.3 nM Compound: TMC-435350	Antiviral activity against HCV1b Con1 harboring NS3 protease gene infected in human Huh7/Lunet cells assessed as inhibition of viral replication after 3 days by luciferase based transient-transfection assay Antiviral activity against HCV1b Con1 harboring NS3 protease gene infected in human Huh7/Lunet cells assessed as inhibition of viral replication after 3 days by luciferase based transient-transfection assay	[PMID: 20855726]
Huh-7	EC₅₀	3.5 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155M mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155M mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	302 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	314 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	34 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	350 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	3607 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	377 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	4089 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	41 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	42 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168G mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	4647 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80K and R155K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80K and R155K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	CC₅₀	47 μM Compound: TMC-435350	Cytotoxicity against human HuH7 cells infected with Hepatitis C virus subtype 1b after 3 to 4 days by resazurin proliferation assay Cytotoxicity against human HuH7 cells infected with Hepatitis C virus subtype 1b after 3 to 4 days by resazurin proliferation assay	[PMID: 19171797]
Huh-7	EC₅₀	49 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	5.4 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 T54S mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 T54S mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	5.9 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 T54A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 T54A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	52 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V170T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V170T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	562 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	5655 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168H mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168H mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	5902 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	6.6 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	62 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80K mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	6238 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168Y mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168Y mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	626 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43V mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43V mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	6356 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168A mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	7.8 nM Compound: TMC-435	Antiviral activity against HCV 1B infected in human Huh7 cells by firefly luciferase reporter gene assay Antiviral activity against HCV 1B infected in human Huh7 cells by firefly luciferase reporter gene assay	[PMID: 20541424]
Huh-7	EC₅₀	77 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 S138T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 S138T mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	79 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168N mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168N mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
Huh-7	EC₅₀	8 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b infected in HuH7 cells after 72 hrs by luciferase reporter gene assay Antiviral activity against Hepatitis C virus subtype 1b infected in HuH7 cells after 72 hrs by luciferase reporter gene assay	[PMID: 20176898]
Huh-7	EC₅₀	8.1 nM Compound: TMC-435350	Antiviral activity against Hepatitis C virus 1b infected in human HuH7 cells assessed as viral RNA level after 72 hrs by luciferase reporter gene assay Antiviral activity against Hepatitis C virus 1b infected in human HuH7 cells assessed as viral RNA level after 72 hrs by luciferase reporter gene assay	[PMID: 19171797]
Huh-7	EC₅₀	83 nM Compound: TMC-435	Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay	[PMID: 20176898]
JY	IC₅₀	0.8 μM Compound: TMC-435350	Inhibition of human cathepsin S in human JY cells assessed as p10 accumulation by fluorescence-based assay Inhibition of human cathepsin S in human JY cells assessed as p10 accumulation by fluorescence-based assay	[PMID: 19171797]
MRC5	CC₅₀	16 μM Compound: TMC-435350	Cytotoxicity against human MRC5 cells after 3 to 4 days by resazurin proliferation assay Cytotoxicity against human MRC5 cells after 3 to 4 days by resazurin proliferation assay	[PMID: 19171797]
MT4	CC₅₀	16 μM Compound: TMC-435350	Cytotoxicity against human MT4 cells after 3 to 4 days by resazurin proliferation assay Cytotoxicity against human MT4 cells after 3 to 4 days by resazurin proliferation assay	[PMID: 19171797]
PBMC	CC₅₀	≥ 10 μM Compound: 29, TMC435	Cytotoxicity against staphylococcal enterotoxin B-stimulated human PBMC assessed as decrease in cell viability after 72 hrs by WST-1 assay Cytotoxicity against staphylococcal enterotoxin B-stimulated human PBMC assessed as decrease in cell viability after 72 hrs by WST-1 assay	[PMID: 24446688]
SAOS-2	CC₅₀	16 μM Compound: TMC-435350	Cytotoxicity against human Saos2 cells after 3 to 4 days by resazurin proliferation assay Cytotoxicity against human Saos2 cells after 3 to 4 days by resazurin proliferation assay	[PMID: 19171797]

In Vitro

Simeprevir (TMC435) inhibits HCV in a dose-dependent manner in Huh7-Luc cells, with EC₅₀ and EC₉₀ values of 8 nM and 24 nM, respectively^[2].
Simeprevir (TMC435) inhibits NS3/4A proteases from HCV genotypes 1 to 6 with IC₅₀s of 1/0.9/7/30/1.5/2.2/1.6 nM for 1a/1b/2b/3a/4/5/6, respectively^[3].
Simeprevir inhibits SARS-CoV-2 in Vero E6 cells with IC₅₀s of 9.6±2.3 μM and 5.5±0.2 μM for M^pro and RdRp, respectively^[4].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Simeprevir (TMC435) has moderate terminal elimination half-life (t_1/2=1.5 h and 4.1 h for rat (3 mg/kg, p.o.), monkey (3 mg/kg, p.o.))^[3].
Simeprevir (TMC435350) exhibits a medium-slow rate of absorption, well distribution with the high concentration observed in the liver, and a low clearance^[1].
Pharmacokinetic Parameters of Simeprevir (TMC435350) in male Sprague-Dawley rats^[1].

	IV (2 mg/kg)	PO (10 mg/kg)
CL (L/h/kg)	0.505
Vd_ss (h)	0.49
AUC_0-24 (μM·h)	5.21	2.79
C_max (μM)		0.73
T_max (h)		3.0
T_1/2 (h)		2.8
F (%)		11
Liver/plasma ratio at 6 h	63.5	32

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:	Sprague-Dawley (SD) rats and cynomolgus monkeys^[3]
Dosage:	3 mg/kg
Administration:	Oral administration
Result:	Time at which peak concentration (T_max) of 1 hour and 2 hour for rat and monkey, respectively. Concentration at 24 h after dosing (C_{24 h}) of 0.9 and 2.3 ng/mL for rat and monkey, respectively. AUC_0-24h=1173 and1409 ng • h/mL for rat and monkey, respectively.

Clinical Trial

Molecular Weight

749.94

Formula

C₃₈H₄₇N₅O₇S₂

CAS No.

923604-59-5

Appearance

Solid

Color

White to off-white

SMILES

COC1=C(C)C2=C(C(O[C@H]3C[C@@H](C(N(C)CCCC/C=C\[C@H](C4)[C@]4(C(NS(=O)(C5CC5)=O)=O)N6)=O)[C@H](C6=O)C3)=CC(C7=NC(C(C)C)=CS7)=N2)C=C1

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

Powder	-20°C	3 years
	4°C	2 years
In solvent	-80°C	1 year
	-20°C	6 months

Solvent & Solubility

In Vitro:

DMSO : 14.29 mg/mL (19.05 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	1.3334 mL	6.6672 mL	13.3344 mL
5 mM	0.2667 mL	1.3334 mL	2.6669 mL
10 mM	0.1333 mL	0.6667 mL	1.3334 mL

View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 1 year; -20°C, 6 months. When stored at -80°C, please use it within 1 year. When stored at -20°C, please use it within 6 months.

Molarity Calculator
Dilution Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 5% DMSO 40% PEG300 5% Tween-80 50% Saline
Solubility: 2.5 mg/mL (3.33 mM); Suspended solution; Need ultrasonic
Protocol 2

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: ≥ 1.43 mg/mL (1.91 mM); Clear solution

This protocol yields a clear solution of ≥ 1.43 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (14.3 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil
Solubility: ≥ 1.43 mg/mL (1.91 mM); Clear solution

This protocol yields a clear solution of ≥ 1.43 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (14.3 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

DMSO +

Tween-80 +

Saline

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Calculation results:

Working solution concentration: mg/mL

Method for preparing stock solution: mg drug dissolved in μL DMSO (Stock solution concentration: mg/mL).

The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only. If necessary, please contact MedChemExpress (MCE).

Method for preparing in vivo working solution for animal experiments: Take μL DMSO stock solution, add μL . μL , mix evenly, next add μL Tween 80, mix evenly, then add μL Saline.

If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.

Purity & Documentation

Purity: 98.79%

Select Batch:

Data Sheet (287 KB) SDS (393 KB)

COA (262 KB) LCMS (110 KB)

Handling Instructions (2659 KB)

References

[1]. Raboisson P, et al. Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett. 2008 Sep 1;18(17):4853-8. [Content Brief]

[2]. Lin TI, et al. In vitro activity and preclinical profile of TMC435350, a potent hepatitis C virus protease inhibitor.Antimicrob Agents Chemother. 2009 Apr;53(4):1377-85. Epub 2009 Jan 26. [Content Brief]

[3]. Rajagopalan R, et al. Preclinical Characterization and Human Microdose Pharmacokinetics of ITMN-8187, a Nonmacrocyclic Inhibitor of the Hepatitis C Virus NS3 Protease. Antimicrob Agents Chemother. 2016 Dec 27;61(1). pii: e01569-16. [Content Brief]

[4]. Lo HS, et al. Simeprevir Potently Suppresses SARS-CoV-2 Replication and Synergizes with Remdesivir. ACS Cent Sci. 2021 May 26;7(5):792-802. [Content Brief]

Complete Stock Solution Preparation Table

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg

DMSO	1 mM	1.3334 mL	6.6672 mL	13.3344 mL	33.3360 mL
	5 mM	0.2667 mL	1.3334 mL	2.6669 mL	6.6672 mL
	10 mM	0.1333 mL	0.6667 mL	1.3334 mL	3.3336 mL
	15 mM	0.0889 mL	0.4445 mL	0.8890 mL	2.2224 mL

Simeprevir Related Classifications

Infection

Help & FAQs

Do most proteins show cross-species activity?
Species cross-reactivity must be investigated individually for each product. Many human cytokines will produce a nice response in mouse cell lines, and many mouse proteins will show activity on human cells. Other proteins may have a lower specific activity when used in the opposite species.

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Simeprevir (Synonyms: TMC435; TMC435350)

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