Molecule Details
| InChIKey | PZFAZQUREQIODZ-LJQANCHMSA-N |
|---|---|
| Compound Name | (2R)-2-((4-(((3,4-Dihydro-2H-pyrano(2,3-c)pyridin-6-yl)methyl)amino)-1-piperidinyl)methyl)-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione |
| Canonical SMILES | O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.57 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12134 |
|---|---|
| Drug Name | Gepotidacin |
| CAS Number | 1075236-89-3 |
| Groups | approved investigational |
| ATC Codes | J01XX13 |
| Description | Gepotidacin is a first-in-class triazaacenaphthylene antibacterial targeting bacterial DNA gyrase and topoisomerase IV.[L52685] Its target is similar to that of fluoroquinolone antibacterials - e.g. [ciprofloxacin] - while being structurally and pharmacologically distinct.[A273755] By inhibiting two... |
Categories: Antibacterials for Systemic Use Antiinfectives for Systemic Use BCRP/ABCG2 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring MATE 1 Inhibitors MATE 2 Inhibitors MATE inhibitors Naphthalenes Topoisomerase Inhibitors Triazaacenaphthylene Bacterial Type II Topoisomerase Inhibitor
Cross-references: BindingDB: 50050549 CHEMBL3317856 ChemSpider: 34982930 PDB: JHN PubChem:25101874 PubChem:347828432 RxCUI: 2709212 Wikipedia: Gepotidacin
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P0AES4 | gyrA | Escherichia coli (strain K12) | Pathogen | PF03989 PF00521 | 6.9 | IC50 | ChEMBL |
| P0AES6 | gyrB | Escherichia coli (strain K12) | Pathogen | PF00204 PF00986 PF21249 PF18053 PF02518 PF01751 | 6.9 | IC50 | ChEMBL |
| P0C1S7 | parE | Staphylococcus aureus | Pathogen | PF00204 PF00986 PF02518 PF01751 | 6.2 | IC50 | ChEMBL |
| P0C1U9 | parC | Staphylococcus aureus | Pathogen | PF03989 PF00521 | 6.2 | IC50 | ChEMBL |
DrugBank Target Actions (9)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P0AES4 | gyrA | DNA gyrase subunit A | inhibitor | targets |
| P0AFI2 | parC | DNA topoisomerase 4 subunit A | inhibitor | targets |
| P11388 | TOP2A | DNA topoisomerase 2-alpha | inhibitor | targets |
| P22303 | ACHE | Acetylcholinesterase | inhibitor | targets |
| Q02880 | TOP2B | DNA topoisomerase 2-beta | inhibitor | targets |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |