Molecule Details
| InChIKey | PCHKPVIQAHNQLW-CQSZACIVSA-N |
|---|---|
| Compound Name | Niraparib |
| Canonical SMILES | NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.98 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11793 |
|---|---|
| Drug Name | Niraparib |
| CAS Number | 1038915-60-4 |
| Groups | approved investigational |
| ATC Codes | L01XK02 L01XK52 |
| Description | Niraparib is an orally active poly (ADP-ribose) polymerase (PARP) inhibitor. By blocking the enzymes responsible for DNA repair, niraparib induces cytotoxicity in cancer cells.[L43277] Niraparib is selective towards PARP-1 and PARP-2.[A253248] First approved by the FDA on March 27, 2017,[A253912] ni... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cytochrome P-450 CYP1A2 Inducers Cytochrome P-450 CYP1A2 Inducers (weak) Cytochrome P-450 Enzyme Inducers Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring MATE 1 Inhibitors MATE 1 Substrates MATE 1 Substrates with a Narrow Therapeutic Index MATE 2 Inhibitors MATE 2 Substrates MATE 2 Substrates with a Narrow Therapeutic Index MATE inhibitors MATE substrates Narrow Therapeutic Index Drugs P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Poly (ADP-ribose) polymerase (PARP) inhibitors Poly(ADP-ribose) Polymerase Inhibitors Pyrazoles
Cross-references: BindingDB: 50316226 ChEBI: 176844 CHEMBL1094636 ChemSpider: 24531930 Drugs Product Database (DPD): 23270 PDB: 3JD PharmGKB: PA166131610 PubChem:24958200 PubChem:347828142 RxCUI: 1918231 Wikipedia: Niraparib ZINC: ZINC000043206370
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9UGN5 | PARP2 | Homo sapiens | Human | PF00644 PF02877 PF05406 | 8.4 | IC50 | ChEMBL;BindingDB |
| P09874 | PARP1 | Homo sapiens | Human | PF00533 PF21728 PF00644 PF02877 PF05406 PF00645 PF08063 | 8.1 | IC50 | ChEMBL;BindingDB |
| Q9H0J9 | PARP12 | Homo sapiens | Human | PF00644 PF24356 PF02825 PF23466 PF25261 | 7.1 | IC50 | ChEMBL;BindingDB |
| Q9Y463 | DYRK1B | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL |
| Q13627 | DYRK1A | Homo sapiens | Human | PF00069 | 6.5 | IC50 | ChEMBL |
| Q9Y6F1 | PARP3 | Homo sapiens | Human | PF00644 PF02877 PF05406 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q9UKK3 | PARP4 | Homo sapiens | Human | PF00533 PF00644 PF26156 PF08487 PF00092 PF26166 | 6.3 | IC50 | ChEMBL;BindingDB |
| O95271 | TNKS | Homo sapiens | Human | PF00023 PF12796 PF00644 PF07647 | 6.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (12)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inducer | enzymes |
| Q6LAP9 | Q6LAP9 | Carboxylesterase | substrate | enzymes |
| P09874 | PARP1 | Poly [ADP-ribose] polymerase 1 | inhibitor | targets |
| Q9UGN5 | PARP2 | Poly [ADP-ribose] polymerase 2 | 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 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | substrate | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |