InChIKey	JTZZSQYMACOLNN-VDWJNHBNSA-N
Compound Name	Simeprevir
Canonical SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	6
Pfam Stratification	Cross-Family
Avg pChEMBL	8.7
Source	BindingDB;ChEMBL

DrugBank ID	DB06290
Drug Name	Simeprevir
CAS Number	923604-59-5
Groups	approved withdrawn
ATC Codes	G01AE10 J05AP05
Description	Simeprevir is a hepatitis C virus (HCV) NS3/4A protease inhibitor indicated in patient's with HCV genotype 1 for the treatment of chronic hepatitis C virus (HCV) infection. HCV is a single-stranded RNA virus that is categorized into nine distinct genotypes, with genotype 1 being the most common in t...

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Categories: Anti-Infective Agents Antiinfectives for Systemic Use Antiviral Agents Antivirals for Systemic Use Antivirals for treatment of HCV infections BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates BSEP/ABCB11 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (moderate) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (moderate) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Direct Acting Antivirals Drugs causing inadvertant photosensitivity Enzyme Inhibitors Genito Urinary System and Sex Hormones Gynecological Antiinfectives and Antiseptics HCV NS3/4A Protease Inhibitors HCV Protease Inhibitors Heterocyclic Compounds, Fused-Ring NS3/4A Protease Inhibitors OATP1B1/SLCO1B1 Inhibitors OATP1B1/SLCO1B1 Substrates OATP1B3 inhibitors OATP1B3 substrates OATP2B1/SLCO2B1 substrates Organic Anion Transporting Polypeptide 1B1 Inhibitors Organic Anion Transporting Polypeptide 1B3 Inhibitors P-glycoprotein inhibitors P-glycoprotein substrates Photosensitizing Agents Protease Inhibitors Sulfonamides Sulfones Sulfur Compounds

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Cross-references: BindingDB: 50336504 ChEBI: 134743 CHEMBL501849 ChemSpider: 23331536 Drugs Product Database (DPD): 22171 D10081 PDB: 30B PubChem:24873435 PubChem:175427067 RxCUI: 1482790 Wikipedia: Simeprevir ZINC: ZINC000085540268