Details
Stereochemistry | ABSOLUTE |
Molecular Formula | C38H47N5O7S2 |
Molecular Weight | 749.939 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 5 / 5 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[H][C@@]12C[C@H](C[C@@]1([H])C(=O)N(C)CCCCC=C[C@@H]3C[C@]3(NC2=O)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(OC)=C6C)C7=NC(=CS7)C(C)C
InChI
InChIKey=JTZZSQYMACOLNN-VDWJNHBNSA-N
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
Molecular Formula | C38H47N5O7S2 |
Molecular Weight | 749.939 |
Charge | 0 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 5 / 5 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |
Simeprevir is a hepatitis C virus (HCV) NS3/4A protease inhibitor approved for the treatment of Chronic Hepatitis C (genotype 1 and 4). Inhibiting NS3/4A, simeprevir blocks viral replication. In in vitro assays simeprevir was potent against HCV genotype 1a and 1b. Simeprevir must not be administered as monotherapy and should only be prescribed with both peginterferon alfa and ribavirin.
CNS Activity
Sources: https://www.tga.gov.au/file/6616/download
Curator's Comment: There was minimal penetration of the blood-brain barrier.
Originator
Curator's Comment: Patent application WO2008092954A2 is a formulation patent, originally filed by Tibotec Pharmaceuticals, now part of Janssen Pharmaceuticals. The application claims a crystalline form of a substituted macro cyclic compound, preferably a variant of simeprevir, useful for the treatment of HCV infections.
Approval Year
Targets
Primary Target | Pharmacology | Condition | Potency |
---|---|---|---|
Target ID: Q91RS4_9HEPC Sources: http://www.ncbi.nlm.nih.gov/pubmed/18678486 |
0.36 nM [Ki] |
Conditions
Condition | Modality | Targets | Highest Phase | Product |
---|---|---|---|---|
Primary | OLYSIO Approved UseIndicated for the treatment of chronic hepatitis C (CHC) genotype 1 or 4 infection as a component of a combination antiviral treatment regimen. OLYSIO monotherapy is not recommended. Launch Date2013 |
Cmax
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
11470 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
2304 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
4067 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
6172 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
AUC
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
206000 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
24630 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
56430 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
79710 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
T1/2
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
41.32 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
16.04 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/19852962/ |
200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered: |
SIMEPREVIR plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
Doses
Dose | Population | Adverse events |
---|---|---|
200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Other AEs: Headache, Diarrhoea... Other AEs: Headache (13.5%) Sources: Diarrhoea (10.8%) Fatigue (10.8%) Pruritus (10.8%) Anorexia (8.1%) Back pain (8.1%) Myalgia (8.1%) |
400 mg 1 times / day multiple, oral Highest studied dose Dose: 400 mg, 1 times / day Route: oral Route: multiple Dose: 400 mg, 1 times / day Sources: |
healthy, 24.0 years(range: 20-44 years) n = 9 Health Status: healthy Age Group: 24.0 years(range: 20-44 years) Sex: M+F Population Size: 9 Sources: |
|
600 mg single, oral Highest studied dose |
healthy, 38.0 years (range: 23-55 years) n = 9 Health Status: healthy Age Group: 38.0 years (range: 23-55 years) Sex: M Population Size: 9 Sources: |
|
200 mg 2 times / day multiple, oral Highest studied dose Dose: 200 mg, 2 times / day Route: oral Route: multiple Dose: 200 mg, 2 times / day Sources: |
healthy, 38.0 years (range: 25-54 years) n = 9 Health Status: healthy Age Group: 38.0 years (range: 25-54 years) Sex: M+F Population Size: 9 Sources: |
Other AEs: Photosensitivity reaction, Diarrhea... Other AEs: Photosensitivity reaction (3 patients) Sources: Diarrhea (2 patients) Abdominal pain upper (2 patients) |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Disc. AE: Pruritus, Psoriasis... AEs leading to discontinuation/dose reduction: Pruritus (<1%) Sources: Page: p. 57Psoriasis (<1%) Rash (1%) Rash erythematous (<1%) Skin burning sensation (<1%) Aggression (<1%) Blood bilirubin increased (<1%) Major depression (<1%) Stomatitis (<1%) Headache (<1%) Pain (<1%) |
AEs
AE | Significance | Dose | Population |
---|---|---|---|
Diarrhoea | 10.8% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Fatigue | 10.8% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Pruritus | 10.8% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Headache | 13.5% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Anorexia | 8.1% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Back pain | 8.1% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Myalgia | 8.1% | 200 mg 1 times / day multiple, oral Dose: 200 mg, 1 times / day Route: oral Route: multiple Dose: 200 mg, 1 times / day Sources: |
unhealthy, 18–70 years n = 37 Health Status: unhealthy Condition: HCV genotypes 2–6 infection Age Group: 18–70 years Sex: M+F Population Size: 37 Sources: |
Abdominal pain upper | 2 patients | 200 mg 2 times / day multiple, oral Highest studied dose Dose: 200 mg, 2 times / day Route: oral Route: multiple Dose: 200 mg, 2 times / day Sources: |
healthy, 38.0 years (range: 25-54 years) n = 9 Health Status: healthy Age Group: 38.0 years (range: 25-54 years) Sex: M+F Population Size: 9 Sources: |
Diarrhea | 2 patients | 200 mg 2 times / day multiple, oral Highest studied dose Dose: 200 mg, 2 times / day Route: oral Route: multiple Dose: 200 mg, 2 times / day Sources: |
healthy, 38.0 years (range: 25-54 years) n = 9 Health Status: healthy Age Group: 38.0 years (range: 25-54 years) Sex: M+F Population Size: 9 Sources: |
Photosensitivity reaction | 3 patients | 200 mg 2 times / day multiple, oral Highest studied dose Dose: 200 mg, 2 times / day Route: oral Route: multiple Dose: 200 mg, 2 times / day Sources: |
healthy, 38.0 years (range: 25-54 years) n = 9 Health Status: healthy Age Group: 38.0 years (range: 25-54 years) Sex: M+F Population Size: 9 Sources: |
Rash | 1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Aggression | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Blood bilirubin increased | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Headache | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Major depression | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Pain | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Pruritus | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Psoriasis | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Rash erythematous | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Skin burning sensation | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Stomatitis | <1% Disc. AE |
150 mg 1 times / day steady, oral Recommended Dose: 150 mg, 1 times / day Route: oral Route: steady Dose: 150 mg, 1 times / day Sources: Page: p. 57 |
unhealthy, 49 years (range: 18-73 years) n = 781 Health Status: unhealthy Age Group: 49 years (range: 18-73 years) Sex: M+F Population Size: 781 Sources: Page: p. 57 |
Overview
CYP3A4 | CYP2C9 | CYP2D6 | hERG |
---|---|---|---|
OverviewOther
Other Inhibitor | Other Substrate | Other Inducer |
---|---|---|
Drug as perpetrator
Drug as victim
Tox targets
Target | Modality | Activity | Metabolite | Clinical evidence |
---|---|---|---|---|
PubMed
Title | Date | PubMed |
---|---|---|
In vitro activity and preclinical profile of TMC435350, a potent hepatitis C virus protease inhibitor. | 2009 Apr |
|
Advances in the development of macrocyclic inhibitors of hepatitis C virus NS3-4A protease. | 2010 |
|
Improved P2 phenylglycine-based hepatitis C virus NS3 protease inhibitors with alkenylic prime-side substituents. | 2010 Jul 15 |
|
Differential efficacy of protease inhibitors against HCV genotypes 2a, 3a, 5a, and 6a NS3/4A protease recombinant viruses. | 2011 Sep |
|
Discovery of novel urea-based hepatitis C protease inhibitors with high potency against protease-inhibitor-resistant mutants. | 2012 Apr 12 |
|
Synthesis and antiviral activity of novel HCV NS3 protease inhibitors with P4 capping groups. | 2012 Dec 15 |
|
Highly efficient infectious cell culture of three hepatitis C virus genotype 2b strains and sensitivity to lead protease, nonstructural protein 5A, and polymerase inhibitors. | 2014 Feb |
|
Changing the face of hepatitis C management - the design and development of sofosbuvir. | 2015 |
|
Cost-effectiveness of sofosbuvir-based treatments for chronic hepatitis C in the US. | 2015 Aug 5 |
|
Hepatitis C virus: Virology, diagnosis and treatment. | 2015 Jun 8 |
|
Interferon-free therapy for hepatitis C: The hurdles amid a golden era. | 2015 Sep |
Patents
Sample Use Guides
The recommended dose is one 150 mg capsule taken once daily with food. OLYSIO should be administered with both peginterferon alfa and ribavirin. The recommended treatment duration of OLYSIO with peginterferon alfa and ribavirin is 12 weeks, followed by either 12 or 36 additional weeks of peginterferon alfa and ribavirin depending on prior response status.
Route of Administration:
Oral
Substance Class |
Chemical
Created
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on
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Fri Dec 15 18:22:44 GMT 2023
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Fri Dec 15 18:22:44 GMT 2023
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Record UNII |
9WS5RD66HZ
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Record Status |
Validated (UNII)
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Record Version |
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Classification Tree | Code System | Code | ||
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NCI_THESAURUS |
C783
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WHO-ATC |
J05AP05
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WHO-ATC |
J05AE14
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NDF-RT |
N0000182639
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Code System | Code | Type | Description | ||
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N0000182638
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PRIMARY | HCV NS3/4A Protease Inhibitors [MoA] | ||
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9WS5RD66HZ
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PRIMARY | |||
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C129015
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PRIMARY | |||
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DB06290
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PRIMARY | |||
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Simeprevir
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7367
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N0000185503
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PRIMARY | P-Glycoprotein Inhibitors [MoA] | ||
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XX-54
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4812
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24873435
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CHEMBL501849
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N0000182141
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PRIMARY | Cytochrome P450 3A4 Inhibitors [MoA] | ||
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1217263-04-1
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NON-SPECIFIC STEREOCHEMISTRY | |||
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923604-59-5
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N0000190107
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PRIMARY | Organic Anion Transporting Polypeptide 1B1 Inhibitors [MoA] | ||
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9432
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Simeprevir
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100000134797
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8227
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SUB64783
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m11694
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DTXSID20919221
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1482790
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PRIMARY | RxNorm | ||
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N0000190108
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PRIMARY | Organic Anion Transporting Polypeptide 1B3 Inhibitors [MoA] |
Related Record | Type | Details | ||
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EXCRETED UNCHANGED |
Results from the mass balance trial demonstrated that the majority of the simeprevir dose is absorbed, with only 31.0% of dose excreted as unchanged drug in the feces (Trial C103).
FECAL
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METABOLIC ENZYME -> INHIBITOR |
WEAK
IC50
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TRANSPORTER -> INHIBITOR |
Simeprevir inhibited P-gp-dependent transport of paclitaxel in Caco-2 cells with an IC50 value of 64.4 ug/mL (Study NC113).
IC50
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TARGET -> INHIBITOR |
INHIBITOR
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TRANSPORTER -> SUBSTRATE | |||
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SALT/SOLVATE -> PARENT | |||
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TRANSPORTER -> SUBSTRATE | |||
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TRANSPORTER -> SUBSTRATE | |||
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TARGET ORGANISM->INHIBITOR |
Specifically used for hepatitis C genotype 1 and 4.
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METABOLIC ENZYME -> INHIBITOR |
WEAK
IC50
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METABOLIC ENZYME -> SUBSTRATE | |||
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METABOLIC ENZYME -> SUBSTRATE |
Plasma concentration will significantly increase if taken with medications that are strong CYP3A4 inhibitors (i.e. erythromycin, ritonavir) and will significantly decrease if taken with strong CYP3A4 inducers (i.e. efavirenz, rifampin, Saint John's wort).
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METABOLIC ENZYME -> SUBSTRATE | |||
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BINDER->LIGAND |
BINDING
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TRANSPORTER -> SUBSTRATE | |||
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METABOLIC ENZYME -> INHIBITOR |
CYP2C8
IC50
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METABOLIC ENZYME -> INHIBITOR |
MODERATE
IC50
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TARGET ORGANISM->INHIBITOR |
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METABOLIC ENZYME -> INHIBITOR |
CYP2C8
IC50
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Related Record | Type | Details | ||
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ACTIVE MOIETY |
Name | Property Type | Amount | Referenced Substance | Defining | Parameters | References |
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Tmax | PHARMACOKINETIC |
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Biological Half-life | PHARMACOKINETIC |
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