Molecule Details
| InChIKey | BBAWEDCPNXPBQM-GDEBMMAJSA-N |
|---|---|
| Compound Name | Telaprevir |
| Canonical SMILES | CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.26 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB05521 |
|---|---|
| Drug Name | Telaprevir |
| CAS Number | 402957-28-2 |
| Groups | approved withdrawn |
| ATC Codes | J05AP02 |
| Description | Telaprevir is a direct acting antiviral medication used as part of combination therapy to treat chronic Hepatitis C, an infectious liver disease caused by infection with Hepatitis C Virus (HCV). HCV is a single-stranded RNA virus that is categorized into nine distinct genotypes, with genotype 1 bein... |
Categories: Amino Acids, Peptides, and Proteins Antiinfectives for Systemic Use Antiviral Agents Antivirals for Systemic Use Antivirals for treatment of HCV infections Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strong) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Direct Acting Antivirals Enzyme Inhibitors HCV NS3/4A Protease Inhibitors NS3/4A Protease Inhibitors OATP1B1/SLCO1B1 Inhibitors Organic Anion Transporting Polypeptide 1B1 Inhibitors Organic Anion Transporting Polypeptide 2B1 Inhibitors P-glycoprotein inhibitors P-glycoprotein substrates Peptides Protease Inhibitors
Cross-references: BindingDB: 50326056 ChEBI: 68595 CHEMBL231813 ChemSpider: 2279948 Drugs Product Database (DPD): 20897 D09012 PharmGKB: PA165958354 PubChem:3010818 PubChem:175427024 RxCUI: 1102261 Wikipedia: Telaprevir ZINC: ZINC000003992480
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P23946 | CMA1 | Homo sapiens | Human | PF00089 | 7.6 | IC50 | ChEMBL;BindingDB |
| Q9UNI1 | CELA1 | Homo sapiens | Human | PF00089 | 7.5 | IC50 | ChEMBL;BindingDB |
| P07858 | CTSB | Homo sapiens | Human | PF00112 PF08127 | 6.7 | IC50 | ChEMBL;BindingDB |
| P25774 | CTSS | Homo sapiens | Human | PF08246 PF00112 | 6.5 | IC50 | ChEMBL;BindingDB |
| P43235 | CTSK | Homo sapiens | Human | PF08246 PF00112 | 6.2 | IC50 | ChEMBL;BindingDB |
| P08246 | ELANE | Homo sapiens | Human | PF00089 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q91RS4 | Hepacivirus hominis | Pathogen | PF02907 | 8.4 | Ki | BindingDB | |
| A3EZI9 | NS3 | Hepacivirus hominis | Pathogen | PF07652 PF22027 PF02907 | 8.2 | Ki | ChEMBL |
| D2K2A8 | NS4A | Hepacivirus hominis | Pathogen | PF01006 | 8.2 | Ki | ChEMBL |
DrugBank Target Actions (10)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | Alpha-1-acid glycoprotein 1 | substrate | carriers |
| P02768 | ALB | Albumin | substrate | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| B0B3C9 | B0B3C9 | Genome polyprotein | inhibitor | targets |
| O94956 | SLCO2B1 | Solute carrier organic anion transporter family member 2B1 | inhibitor | targets |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | targets |
| P26664 | Genome polyprotein | modulator | targets | |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |