Molecule Details
| InChIKey | CEUORZQYGODEFX-UHFFFAOYSA-N |
|---|---|
| Compound Name | Aripiprazole |
| Canonical SMILES | O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 31 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.05 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01238 |
|---|---|
| Drug Name | Aripiprazole |
| CAS Number | 129722-12-9 |
| Groups | approved investigational |
| ATC Codes | N05AX12 |
| Description | Aripiprazole is an atypical antipsychotic orally indicated for the treatment of schizophrenia, bipolar I, major depressive disorder, irritability associated with autism, and Tourette's.[L45859] It is also indicated as an injection for agitation associated with schizophrenia or bipolar mania.[L45859]... |
Categories: Adrenergic Antagonists Adrenergic alpha-1 Receptor Antagonists Adrenergic alpha-Antagonists Agents producing tachycardia Agents that produce hypertension Anticholinergic Agents Antidepressive Agents Antidepressive Agents Indicated for Depression Antipsychotic Agents Antipsychotic Agents (Second Generation [Atypical]) Aripiprazole and prodrugs Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A7 Substrates Cytochrome P-450 Substrates Dopamine Agents Dopamine Agonists Dopamine Antagonists Dopamine D2 Receptor Antagonists Heterocyclic Compounds, Fused-Ring Histamine Antagonists Histamine H1 Antagonists Hyperglycemia-Associated Agents Muscarinic Antagonists Nervous System Neurotoxic agents Neurotransmitter Agents P-glycoprotein inhibitors Piperazines Potential QTc-Prolonging Agents Psycholeptics Psychotropic Drugs QTc Prolonging Agents QTc shortening agents Quinolines Quinolones Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 5-HT1 Receptor Agonists Serotonin 5-HT1 Receptor Antagonists Serotonin 5-HT1D Receptor Antagonists Serotonin 5-HT2 Receptor Antagonists Serotonin 5-HT2A Receptor Antagonists Serotonin 5-HT2C Receptor Antagonists Serotonin Agents Serotonin Receptor Agonists Serotonin Receptor Antagonists Tranquilizing Agents
Cross-references: BindingDB: 50130293 ChEBI: 31236 CHEMBL1112 ChemSpider: 54790 Drugs Product Database (DPD): 20435 Guide to Pharmacology: 34 IUPHAR: 34 C12564 D01164 PDB: 9SC PharmGKB: PA10026 PubChem:60795 PubChem:46505745 RxCUI: 89013 Therapeutic Targets Database: DAP000076 Wikipedia: Aripiprazole ZINC: ZINC000001851149
Target Activities (31)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 8.9 | Ki | ChEMBL;BindingDB |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 8.7 | Ki | ChEMBL;BindingDB |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 8.4 | Ki | ChEMBL;BindingDB |
| P08908 | HTR1A | Homo sapiens | Human | PF00001 | 8.2 | Ki | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 8.1 | Ki | ChEMBL;BindingDB |
| P34969 | HTR7 | Homo sapiens | Human | PF00001 | 7.9 | Ki | ChEMBL;BindingDB |
| P07305 | H1-0 | Homo sapiens | Human | PF00538 | 7.5 | Ki | BindingDB |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 7.4 | Ki | ChEMBL;BindingDB |
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 7.3 | Ki | ChEMBL;BindingDB |
| P25100 | ADRA1D | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL |
| P35348 | ADRA1A | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL;BindingDB |
| P35368 | ADRA1B | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL;BindingDB |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 7.1 | Ki | ChEMBL;BindingDB |
| P28221 | HTR1D | Homo sapiens | Human | PF00001 | 7.1 | Ki | ChEMBL;BindingDB |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 7.0 | Ki | ChEMBL;BindingDB |
| P31645 | SLC6A4 | Homo sapiens | Human | PF03491 PF00209 | 7.0 | Ki | ChEMBL;BindingDB |
| P21917 | DRD4 | Homo sapiens | Human | PF00001 | 7.0 | Ki | ChEMBL;BindingDB |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 7.0 | Ki | ChEMBL;BindingDB |
| P08588 | ADRB1 | Homo sapiens | Human | PF00001 | 6.8 | Ki | BindingDB |
| P07550 | ADRB2 | Homo sapiens | Human | PF00001 | 6.8 | Ki | BindingDB |
| P21728 | DRD1 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL;BindingDB |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL;BindingDB |
| A5X5Y0 | HTR3E | Homo sapiens | Human | PF02931 PF02932 | 6.3 | Ki | ChEMBL |
| O95264 | HTR3B | Homo sapiens | Human | PF02931 PF02932 | 6.3 | Ki | ChEMBL |
| Q70Z44 | HTR3D | Homo sapiens | Human | PF02931 PF02932 | 6.3 | Ki | ChEMBL |
| Q8WXA8 | HTR3C | Homo sapiens | Human | PF02931 PF02932 | 6.3 | Ki | ChEMBL |
| P46098 | HTR3A | Homo sapiens | Human | PF02931 PF02932 | 6.2 | Ki | ChEMBL |
| Q12809 | KCNH2 | Homo sapiens | Human | PF00027 PF00520 PF13426 | 6.1 | IC50 | ChEMBL;BindingDB |
| P08183 | ABCB1 | Homo sapiens | Human | PF00664 PF00005 | 6.1 | IC50 | ChEMBL;BindingDB |
| P28222 | HTR1B | Homo sapiens | Human | PF00001 | 6.0 | Ki | ChEMBL;BindingDB |
| P47898 | HTR5A | Homo sapiens | Human | PF00001 | 6.0 | Ki | ChEMBL |
DrugBank Target Actions (59)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P24462 | CYP3A7 | Cytochrome P450 3A7 | substrate | enzymes |
| P08913 | ADRA2A | Alpha-2A adrenergic receptor | antagonist | targets |
| P14416 | DRD2 | D(2) dopamine receptor | antagonist | targets |
| P18089 | ADRA2B | Alpha-2B adrenergic receptor | antagonist | targets |
| P18825 | ADRA2C | Alpha-2C adrenergic receptor | antagonist | targets |
| P21728 | DRD1 | D(1A) dopamine receptor | antagonist | targets |
| P21917 | DRD4 | D(4) dopamine receptor | antagonist | targets |
| P21918 | DRD5 | D(1B) dopamine receptor | antagonist | targets |
| P28221 | HTR1D | 5-hydroxytryptamine receptor 1D | antagonist | targets |
| P28222 | HTR1B | 5-hydroxytryptamine receptor 1B | antagonist | targets |
| P28223 | HTR2A | 5-hydroxytryptamine receptor 2A | antagonist | targets |
| P28335 | HTR2C | 5-hydroxytryptamine receptor 2C | antagonist | targets |
| P28566 | HTR1E | 5-hydroxytryptamine receptor 1E | antagonist | targets |
| P34969 | HTR7 | 5-hydroxytryptamine receptor 7 | antagonist | targets |
| P35348 | ADRA1A | Alpha-1A adrenergic receptor | antagonist | targets |
| P35367 | HRH1 | Histamine H1 receptor | antagonist | targets |
| P35368 | ADRA1B | Alpha-1B adrenergic receptor | antagonist | targets |
| P35462 | DRD3 | D(3) dopamine receptor | antagonist | targets |
| P46098 | HTR3A | 5-hydroxytryptamine receptor 3A | antagonist | targets |
| P50406 | HTR6 | 5-hydroxytryptamine receptor 6 | antagonist | targets |
| P41595 | HTR2B | 5-hydroxytryptamine receptor 2B | inverse agonist | targets |
| P07550 | ADRB2 | Beta-2 adrenergic receptor | ligand | targets |
| P08172 | CHRM2 | Muscarinic acetylcholine receptor M2 | ligand | targets |
| P08173 | CHRM4 | Muscarinic acetylcholine receptor M4 | ligand | targets |
| P08588 | ADRB1 | Beta-1 adrenergic receptor | ligand | targets |
| P08912 | CHRM5 | Muscarinic acetylcholine receptor M5 | ligand | targets |
| P11229 | CHRM1 | Muscarinic acetylcholine receptor M1 | ligand | targets |
| P18089 | ADRA2B | Alpha-2B adrenergic receptor | ligand | targets |
| P20309 | CHRM3 | Muscarinic acetylcholine receptor M3 | ligand | targets |
| P21728 | DRD1 | D(1A) dopamine receptor | ligand | targets |
| P21918 | DRD5 | D(1B) dopamine receptor | ligand | targets |
| P25021 | HRH2 | Histamine H2 receptor | ligand | targets |
| P28221 | HTR1D | 5-hydroxytryptamine receptor 1D | ligand | targets |
| P28222 | HTR1B | 5-hydroxytryptamine receptor 1B | ligand | targets |
| P28566 | HTR1E | 5-hydroxytryptamine receptor 1E | ligand | targets |
| P35372 | OPRM1 | Mu-type opioid receptor | ligand | targets |
| P41143 | OPRD1 | Delta-type opioid receptor | ligand | targets |
| P41145 | OPRK1 | Kappa-type opioid receptor | ligand | targets |
| P47898 | HTR5A | 5-hydroxytryptamine receptor 5A | ligand | targets |
| Q05586 | GRIN1 | Glutamate (NMDA) receptor | ligand | targets |
| Q9H3N8 | HRH4 | Histamine H4 receptor | ligand | targets |
| Q9Y5N1 | HRH3 | Histamine H3 receptor | ligand | targets |
| P31645 | SLC6A4 | Sodium-dependent serotonin transporter | modulator | targets |
| Q01959 | SLC6A3 | Sodium-dependent dopamine transporter | modulator | targets |
| P18825 | ADRA2C | Alpha-2C adrenergic receptor | other/unknown | targets |
| P08908 | HTR1A | 5-hydroxytryptamine receptor 1A | partial agonist | targets |
| P14416 | DRD2 | D(2) dopamine receptor | partial agonist | targets |
| P21728 | DRD1 | D(1A) dopamine receptor | partial agonist | targets |
| P21917 | DRD4 | D(4) dopamine receptor | partial agonist | targets |
| P21918 | DRD5 | D(1B) dopamine receptor | partial agonist | targets |
| P28335 | HTR2C | 5-hydroxytryptamine receptor 2C | partial agonist | targets |
| P34969 | HTR7 | 5-hydroxytryptamine receptor 7 | partial agonist | targets |
| P35462 | DRD3 | D(3) dopamine receptor | partial agonist | targets |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | binder | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |