Simeprevir sodium
Based on 47 publication(s) in Google Scholar
Simeprevir (TMC435; TMC435350) sodium is an oral, potent and highly specific hepatitis C virus (HCV) NS3/4A protease inhibitor with a Ki of 0.36 nM. Simeprevir sodium inhibits HCV replication with an EC50 of 7.8 nM. Simeprevir sodium also potently suppresses SARS-CoV-2 replication and synergizes with Remdesivir. Simeprevir sodium inhibits the main protease (Mpro) and the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2, and also modulates host immune responses.
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- No. CAS: 1241946-89-3
- Fòrmula: C38H47N5NaO7S2
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Almacenamiento:
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Publications Citing Use of MedChemExpress (MCE) Simeprevir sodium
More- Signal Transduct Target Ther. 2025 Dec 15;10(1):406. [Abstract]
- Signal Transduct Target Ther. 2021 May 29;6(1):212. [Abstract]
- Cancer Cell. 2022 Nov 14;40(11):1294-1305.e4. [Abstract]
- Cell Res. 2023 Dec;33(12):940-951. [Abstract]
- Nat Methods. 2018 Jul;15(7):519-522. [Abstract]
- Nat Commun. 2023 Nov 27;14(1):7753. [Abstract]
- Nat Commun. 2020 Sep 4;11(1):4417. [Abstract]
- Acta Pharm Sin B. 2019 Jul;9(4):769-781. [Abstract]
- J Transl Med. 2025 Jan 22;23(1):103. [Abstract]
- Proc Natl Acad Sci U S A. 2017 Feb 21;114(8):1922-1927. [Abstract]
- Int J Radiat Oncol Biol Phys. 2016 Nov 15;96(4):867-876. [Abstract]
- J Med Chem. 2020 Jun 11;63(11):5972-5989. [Abstract]
- J Med Chem. 2016 Nov 23;59(22):10268-10284. [Abstract]
- Eur J Med Chem. 2018 Jan 1:143:1053-1065. [Abstract]
- Eur J Pharmacol. 2020 Sep 15:883:173323. [Abstract]
- Eur J Pharmacol. 2019 Jun 15:853:111-120. [Abstract]
- J Gastroenterol. 2019 May;54(5):449-458. [Abstract]
- Front Pharmacol. 2018 Dec 19:9:1438. [Abstract]
- Int J Antimicrob Agents. 2022 Jan;59(1):106499. [Abstract]
- Int J Antimicrob Agents. 2015 Oct;46(4):381-8. [Abstract]
- Sci Rep. 2022 Jul 16;12(1):12197. [Abstract]
- Cancers (Basel). 2023 Jun 14;15(12):3179. [Abstract]
- Appl Microbiol Biotechnol. 2022 Apr;106(7):2689-2702. [Abstract]
- Antiviral Res. 2019 Dec:172:104607. [Abstract]
- Antiviral Res. 2019 Nov:171:104612. [Abstract]
- Antiviral Res. 2017 Dec:148:5-14. [Abstract]
- Antiviral Res. 2017 Mar:139:18-24. [Abstract]
- Antimicrob Agents Chemother. 2014 Aug;58(8):4555-64. [Abstract]
- J Med Virol. 2025 Oct;97(10):e70655. [Abstract]
- Virus Res. 2017 May 2:235:37-48. [Abstract]
- Fungal Biol. 2021 May;125(5):378-388. [Abstract]
- Biomed Res Int. 2017:2017:1236801. [Abstract]
- J Chromatogr B Analyt Technol Biomed Life Sci. 2019 Mar 15:1110-1111:15-24. [Abstract]
- Biol Pharm Bull. 2020 Mar 1;43(3):384-392. [Abstract]
- Boston University. 2026.
- Res Sq. 2026 Jun 4.
- Biomed Pharmacother. 2025 Aug:189:118246. [Abstract]
- University of Glasgow. 2024 Mar.
- University of Colorado Denver. 2024.
- Research Square Print. 2022.
- Elife. 2022 Mar 23:11:e77444. [Abstract]
- bioRxiv. 2020 May.
- Biomed Pharmacother. 2019 Aug:116:108976. [Abstract]
- bioRxiv. 2019 Aug.
- Patent. US20190010245A1.
- Patent. US20180346589A1.
- Seoul National University. 2016 Aug.
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Actividad biológica
Descripciòn
IC50 & Target
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RNA Polymerase |
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 an IC50 of 9.6±2.3 μM and 5.5±0.2 μM for Mpro and RdRp, respectively[4].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
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 | |
| Vdss (h) | 0.49 | |
| AUC0-24 (μM·h) | 5.21 | 2.79 |
| Cmax (μM) | 0.73 | |
| Tmax (h) | 3.0 | |
| T1/2 (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.
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Animal Model:Sprague-Dawley (SD) rats and cynomolgus monkeys[3]
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Dosage:3 mg/kg
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Administration:PO; single dosage
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Result:Time at which peak concentration (Tmax) of 1 hour and 2 hour for rat and monkey, respectively.
Concentration at 24 h after dosing (C24 h) of 0.9 and 2.3 ng/mL for rat and monkey, respectively.
AUC0-24h=1173 and 1409 ng·h/mL for rat and monkey, respectively.
Chemical Information
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No. CAS 1241946-89-3
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Fòrmula C38H47N5NaO7S2
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SMILES
O=S(NC([C@]12[C@@](/C=C\CCCCN(C([C@@]3([H])[C@](C[C@H](C3)OC4=CC(C5=NC(C(C)C)=CS5)=NC6=C4C=CC(OC)=C6C)([H])C(N2)=O)=O)C)([H])C1)=O)(C7CC7)=O.[Na].[x]
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Synonyms
TMC435 sodium; TMC435350 sodium
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Envío
Room temperature in continental US; may vary elsewhere.
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Almacenamiento
Please store the product under the recommended conditions in the Certificate of Analysis.
Publications (47)
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Journal Impact Factor
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Most Recent
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Signal Transduct Target Ther
Selective depletion of tumor-associated SAMHD1 enhances chemotherapeutic efficacy and antitumor immune responses. [Abstract]2025 Dec 15;10(1):406. PMID: 41392286 -
Signal Transduct Target Ther
Bardoxolone and bardoxolone methyl, two Nrf2 activators in clinical trials, inhibit SARS-CoV-2 replication and its 3C-like protease. [Abstract]2021 May 29;6(1):212. PMID: 34052830 -
Cancer Cell
2022 Nov 14;40(11):1294-1305.e4. PMID: 36084652
Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Cancer Cell. 2022 Nov 14;40(11):1294-1305.e4. [Abstract]
Simeprevir (0.001-10 μM) can induce cell death in primary T cells expressing ON VIPER CAR.
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Cell Res
2023 Dec;33(12):940-951. PMID: 37674011 -
Nat Methods
2018 Jul;15(7):519-522. PMID: 29967495 -
Nat Commun
2023 Nov 27;14(1):7753. PMID: 38012128
Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Nat Commun. 2023 Nov 27;14(1):7753. [Abstract]
Phase contrast images of HEK293 (left), HCT116 (middle), and HT29 (right) cells stably transduced with the wild-type kill switch show rapid cell death upon treatment with 10 nM simeprevir (bottom) but not in untreated cells (top). Images were acquired after 60 min (HEK293, HCT116) or 90 min (HT29).
Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Nat Commun. 2023 Nov 27;14(1):7753. [Abstract]
Simeprevir-dose-dependent cell viability 4 hrs (left) and 48 hrs (right) post simeprevir dosing in HCT116 (closed orange circles) or HT29 cells (closed blue circles) transduced with the kill switch. No cell killing is observed in untransduced parental cells (open circles). Each data point represents the mean of three independent replicates ± s.d. Data were fit to a dose-response curve using 4-parameter nonlinear regression.
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Nat Commun
Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease. [Abstract]2020 Sep 4;11(1):4417. PMID: 32887884 -
Acta Pharm Sin B
Up-regulation of glycolipid transfer protein by bicyclol causes spontaneous restriction of hepatitis C virus replication. [Abstract]2019 Jul;9(4):769-781. PMID: 31384537 -
J Transl Med
Single-cell profiling of SLC family transporters: uncovering the role of SLC7A1 in osteosarcoma. [Abstract]2025 Jan 22;23(1):103. PMID: 39844299 -
Proc Natl Acad Sci U S A
Quantifying antiviral activity optimizes drug combinations against hepatitis C virus infection. [Abstract]2017 Feb 21;114(8):1922-1927. PMID: 28174263 -
Int J Radiat Oncol Biol Phys
Targeting Phosphatidylinositol 4-Kinase IIIα for Radiosensitization: A Potential Model of Drug Repositioning Using an Anti-Hepatitis C Viral Agent. [Abstract]2016 Nov 15;96(4):867-876. PMID: 27788957
Simeprevir sodium 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.
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J Med Chem
2-((4-Arylpiperazin-1-yl)methyl)benzonitrile Derivatives as Orally Available Inhibitors of Hepatitis C Virus with a Novel Mechanism of Action. [Abstract]2020 Jun 11;63(11):5972-5989. PMID: 32378892 -
J Med Chem
Design and Synthesis of Cajanine Analogues against Hepatitis C Virus through Down-Regulating Host Chondroitin Sulfate N-Acetylgalactosaminyltransferase 1. [Abstract]2016 Nov 23;59(22):10268-10284. PMID: 27783522
Simeprevir sodium 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).
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Eur J Med Chem
Discovery and evolution of aloperine derivatives as a new family of HCV inhibitors with novel mechanism. [Abstract]2018 Jan 1:143:1053-1065. PMID: 29232582
Simeprevir sodium 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.
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Eur J Pharmacol
Aloperine inhibits hepatitis C virus entry into cells by disturbing internalisation from endocytosis to the membrane fusion process. [Abstract]2020 Sep 15:883:173323. PMID: 32622669 -
Eur J Pharmacol
Farnesoid X receptor agonist GW4064 indirectly inhibits HCV entry into cells via down-regulating scavenger receptor class B type I. [Abstract]2019 Jun 15:853:111-120. PMID: 30902657 -
J Gastroenterol
Combinations of two drugs among NS3/4A inhibitors, NS5B inhibitors and non-selective antiviral agents are effective for hepatitis C virus with NS5A-P32 deletion in humanized-liver mice. [Abstract]2019 May;54(5):449-458. PMID: 30684016 -
Front Pharmacol
Bicyclol Attenuates Liver Inflammation Induced by Infection of Hepatitis C Virus via Repressing ROS-Mediated Activation of MAPK/NF-κB Signaling Pathway. [Abstract]2018 Dec 19:9:1438. PMID: 30618739 -
Int J Antimicrob Agents
Effects of simeprevir on the replication of SARS-CoV-2 in vitro and in transgenic hACE2 mice. [Abstract]2022 Jan;59(1):106499. PMID: 34929295 -
Int J Antimicrob Agents
Differential inhibition features of direct-acting anti-hepatitis C virus agents against human organic anion transporting polypeptide 2B1. [Abstract]2015 Oct;46(4):381-8. PMID: 26163159 -
Sci Rep
Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. [Abstract]2022 Jul 16;12(1):12197. PMID: 35842458 -
Cancers (Basel)
Stratification of Tamoxifen Synergistic Combinations for the Treatment of ER+ Breast Cancer. [Abstract]2023 Jun 14;15(12):3179. PMID: 37370789 -
Appl Microbiol Biotechnol
2022 Apr;106(7):2689-2702. PMID: 35338386 -
Antiviral Res
2019 Dec:172:104607. PMID: 31563599 -
Antiviral Res
Construction and characterization of Genotype-3 hepatitis C virus replicon revealed critical genotype-3-specific polymorphism for drug resistance and viral fitness. [Abstract]2019 Nov:171:104612. PMID: 31542377 -
Antiviral Res
Avasimibe: A novel hepatitis C virus inhibitor that targets the assembly of infectious viral particles. [Abstract]2017 Dec:148:5-14. PMID: 29074218 -
Antiviral Res
A profiling study of a newly developed HCVcc strain PR63cc's sensitivity to direct-acting antivirals. [Abstract]2017 Mar:139:18-24. PMID: 28025084 -
Antimicrob Agents Chemother
Different interaction profiles of direct-acting anti-hepatitis C virus agents with human organic anion transporting polypeptides. [Abstract]2014 Aug;58(8):4555-64. PMID: 24867984 -
J Med Virol
Drug Repurposing: In Vitro Evaluation of Simeprevir as a Novel Antiviral Drug Against Severe Fever With Thrombocytopenia Syndrome Virus. [Abstract]2025 Oct;97(10):e70655. PMID: 41117261 -
Virus Res
Evaluation of preclinical antimalarial drugs, which can overcome direct-acting antivirals-resistant hepatitis C viruses, using the viral reporter assay systems. [Abstract]2017 May 2:235:37-48. PMID: 28322919 -
Fungal Biol
The serine peptidase inhibitor N-ρ-tosyl-l-phenylalanine chloromethyl ketone (TPCK) affects the cell biology of Candida haemulonii species complex. [Abstract]2021 May;125(5):378-388. PMID: 33910679 -
Biomed Res Int
2017:2017:1236801. PMID: 28904942
Simeprevir sodium 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.
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J Chromatogr B Analyt Technol Biomed Life Sci
Quantification of second generation direct-acting antivirals daclatasvir, elbasvir, grazoprevir, ledipasvir, simeprevir, sofosbuvir and velpatasvir in human plasma by UPLC-MS/MS. [Abstract]2019 Mar 15:1110-1111:15-24. PMID: 30776611 -
Biol Pharm Bull
Estimating Efflux Transporter-Mediated Disposition of Molecules beyond the Rule of Five (bRo5) Using Transporter Gene Knockout Rats. [Abstract]2020 Mar 1;43(3):384-392. PMID: 31685755 -
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Biomed Pharmacother
Identification of nsp16 inhibitors of SARS -CoV-2, SARS -CoV-1 and MERS-CoV from FDA-approved drugs using in silico and in vitro methods. [Abstract]2025 Aug:189:118246. PMID: 40543162 -
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Elife
2022 Mar 23:11:e77444. PMID: 35294338 -
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Biomed Pharmacother
A proof-of-concept study in HCV-infected Huh7.5 cells for shortening the duration of DAA-based triple treatment regimens. [Abstract]2019 Aug:116:108976. PMID: 31103827 -
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Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Seoul National University. 2016 Aug.
Pharmacologic inhibition of PI4KIIIα using Simeprevir increases the radiosensitivity in U251 cells.
Pureza y Documentación
Referencias
[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]
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
Simeprevir sodium Related Classifications
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