Simeprevir Sodium
FDA-approved product (capsule, oral), marketed as Olysio.
- Registered studies
- 0
- Lab records
- 0
- Pathogens at ≥40%
- 4 of 4
Chemical structure
Existing / approved use
Documented · FDA, WHO, ChEMBLApproved for
- Chronic hepatitis C virus infection
Indications ChEMBL records as approved, from FDA and DailyMed labels. Label ↗
- WHO therapeutic group
- Antivirals for treatment of hcv infections
- Anti-infective classification
- Classified as another kind of anti-infective (for example an antifungal, antiviral or antiparasitic medicine).WHO ATC J05AP05
Repurposing investigation
This medicine is being investigated here for AI-predicted antimicrobial activity against K. pneumoniae, MRSA, E. coli and M. tuberculosis. It was surfaced computationally for further investigation; it is not an established treatment for these infections.
AI-predicted activity
AI prediction · nothing measured- MRSA68.6% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
- E. coli53.2% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
- K. pneumoniae47.3% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
- M. tuberculosis55.4% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
A model’s estimate of laboratory activity against each pathogen species. It is not clinical effectiveness.
Evidence
Clinical and experimental
Documented evidenceClinical
No evidence found
The registry was searched and no registered study names this medicine.
Experimental
No evidence found
No laboratory measurement against the four pathogens in the ChEMBL records loaded here.
Docking
Computational · nothing measuredDihydrofolate reductase ↗ (E. coli)
Not yet docked: queued in the docking rundetails
KPC-2 carbapenemase ↗ (K. pneumoniae)
Not yet docked: queued in the docking rundetails
Enoyl-ACP reductase (InhA) ↗ (M. tuberculosis)
Not yet docked: queued in the docking rundetails
Dihydrofolate reductase ↗ (MRSA)
Not yet docked: queued in the docking rundetails
AutoDock Vina, one experimentally solved protein per pathogen. This project’s screening target is -7.0 kcal/mol, its own mark rather than a universal cutoff. A docking score is a structural hypothesis, not proof of binding, and requires experimental validation.
Other medicines to investigate
AI prediction · nothing measuredOther repurposing candidates: approved medicines besides Simeprevir Sodium with AI-predicted activity ≥40% against the chosen pathogen, leaving out existing antimicrobials. They are computational candidates for further investigation, not alternatives and not recommendations.
Sorted by AI-predicted activity, high to low. The order is not a ranking of which medicine is better.
- Ergotamine TartrateExisting use: Headache, Migraine disorder41.3% AI-predicted activityagainst K. pneumoniae10 registered studies
- InavolisibExisting use: Breast cancer, Breast neoplasm41.2% AI-predicted activityagainst K. pneumoniae36 registered studies
- Rimegepant SulfateExisting use: Migraine disorder40.9% AI-predicted activityagainst K. pneumoniae50+ registered studies
- Pasireotide PamoateExisting use: Acromegaly, Pituitary-dependent Cushing's disease40.9% AI-predicted activityagainst K. pneumoniae1 registered study
- Terazosin HydrochlorideExisting use: Benign prostatic hyperplasia40.9% AI-predicted activityagainst K. pneumoniae41 registered studies
- Avatrombopag MaleateExisting use: Hemorrhage, Liver disease, Thrombocytopenia40.8% AI-predicted activityagainst K. pneumoniae6 registered studies
- LinagliptinExisting use: Diabetes mellitus, Type 2 diabetes mellitus40.6% AI-predicted activityagainst K. pneumoniae50+ registered studies
- Rocuronium BromideExisting use: Other quaternary ammonium compounds40.4% AI-predicted activityagainst K. pneumoniae50+ registered studies
- BiotinExisting use: Anemia (phenotype), Chronic kidney disease, Iron deficiency anemia and 1 more40.3% AI-predicted activityagainst K. pneumoniae50+ registered studies
- BuprenorphineExisting use: Chronic pain, Drug dependence, Opioid dependence and 4 more40.2% AI-predicted activityagainst K. pneumoniae50+ registered studies
- Vinorelbine TartrateExisting use: Cancer, Neoplasm40.1% AI-predicted activityagainst K. pneumoniae50+ registered studies
- Trilaciclib DihydrochlorideExisting use: Small cell lung carcinoma40.0% AI-predicted activityagainst K. pneumoniae2 registered studies
Registered studies
A registration describes a study; it does not establish a positive result.
No evidence found: the registry was searched and no registered study names this medicine.