Molecule Details
| InChIKey | ZKIAIYBUSXZPLP-UHFFFAOYSA-N |
|---|---|
| Compound Name | Brexpiprazole |
| Canonical SMILES | O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 29 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.36 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB09128 |
|---|---|
| Drug Name | Brexpiprazole |
| CAS Number | 913611-97-9 |
| Groups | approved investigational |
| ATC Codes | N05AX16 |
| Description | Brexpiprazole is an atypical antipsychotic and a novel D2 dopamine and serotonin 1A partial agonist called serotonin-dopamine activity modulator (SDAM). It has a high affinity for serotonin, dopamine and alpha (α)-adrenergic receptors.[L46417] Although it is structurally similar to [aripiprazole], b... |
Categories: Adrenergic Antagonists Adrenergic alpha-1 Receptor Antagonists Adrenergic alpha-Antagonists Agents that produce hypertension Antidepressive Agents Antidepressive Agents Indicated for Depression Antipsychotic Agents Antipsychotic Agents (Second Generation [Atypical]) Central Nervous System Depressants Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Dopamine Agents Dopamine Agonists Dopamine D2 Receptor Agonists Heterocyclic Compounds, Fused-Ring Hyperglycemia-Associated Agents MATE 2 Inhibitors MATE inhibitors Nervous System Neurotoxic agents Neurotransmitter Agents Psycholeptics Quinolines Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 5-HT1 Receptor Agonists Serotonin 5-HT2 Receptor Antagonists Serotonin 5-HT2A Receptor Antagonists Serotonin Agents Serotonin Receptor Agonists Serotonin Receptor Antagonists Sulfur Compounds
Cross-references: BindingDB: 194780 ChEBI: 134716 CHEMBL2105760 ChemSpider: 10152155 Drugs Product Database (DPD): 22853 D10309 PharmGKB: PA166160053 PubChem:11978813 PubChem:310265043 RxCUI: 1658314 Wikipedia: Brexpiprazole ZINC: ZINC000084758479
Target Activities (29)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08908 | HTR1A | Homo sapiens | Human | PF00001 | 9.9 | Ki | ChEMBL;BindingDB |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 9.4 | Ki | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 9.3 | Ki | ChEMBL;BindingDB |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 9.3 | Ki | ChEMBL;BindingDB |
| P34969 | HTR7 | Homo sapiens | Human | PF00001 | 8.4 | Ki | ChEMBL;BindingDB |
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 8.1 | Ki | ChEMBL |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 8.0 | Ki | ChEMBL |
| P28221 | HTR1D | Homo sapiens | Human | PF00001 | 7.6 | Ki | ChEMBL |
| P35348 | ADRA1A | Homo sapiens | Human | PF00001 | 7.5 | Ki | ChEMBL |
| P21917 | DRD4 | Homo sapiens | Human | PF00001 | 7.4 | Ki | ChEMBL |
| P21728 | DRD1 | Homo sapiens | Human | PF00001 | 7.4 | Ki | ChEMBL |
| P28222 | HTR1B | Homo sapiens | Human | PF00001 | 7.4 | Ki | ChEMBL |
| P35368 | ADRA1B | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL |
| Q5BJF2 | TMEM97 | Homo sapiens | Human | PF05241 | 7.2 | Ki | ChEMBL |
| P31645 | SLC6A4 | Homo sapiens | Human | PF03491 PF00209 | 7.2 | Ki | ChEMBL |
| P25100 | ADRA1D | Homo sapiens | Human | PF00001 | 7.1 | Ki | ChEMBL |
| P47898 | HTR5A | Homo sapiens | Human | PF00001 | 6.8 | Ki | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL |
| P21918 | DRD5 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL |
| Q01959 | SLC6A3 | Homo sapiens | Human | PF00209 | 6.4 | Ki | ChEMBL |
| Q99720 | SIGMAR1 | Homo sapiens | Human | PF04622 | 6.3 | Ki | ChEMBL |
| P28566 | HTR1E | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P08588 | ADRB1 | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P23975 | SLC6A2 | Homo sapiens | Human | PF00209 | 6.2 | Ki | ChEMBL |
| P07550 | ADRB2 | Homo sapiens | Human | PF00001 | 6.0 | Ki | ChEMBL |
DrugBank Target Actions (17)
| 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 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11229 | CHRM1 | Muscarinic acetylcholine receptor M1 | antagonist | targets |
| P18825 | ADRA2C | Alpha-2C adrenergic receptor | antagonist | targets |
| P25100 | ADRA1D | Alpha-1D adrenergic receptor | antagonist | targets |
| P28223 | HTR2A | 5-hydroxytryptamine receptor 2A | 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 |
| P41595 | HTR2B | 5-hydroxytryptamine receptor 2B | antagonist | targets |
| P08908 | HTR1A | 5-hydroxytryptamine receptor 1A | partial agonist | targets |
| P14416 | DRD2 | D(2) dopamine receptor | partial agonist | targets |
| P35462 | DRD3 | D(3) dopamine receptor | partial agonist | targets |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |