Molecule Details
| InChIKey | GIJXKZJWITVLHI-PMOLBWCYSA-N |
|---|---|
| Canonical SMILES | CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 16 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.69 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00245 |
|---|---|
| Drug Name | Benzatropine |
| CAS Number | 86-13-5 |
| Groups | approved investigational |
| ATC Codes | N04AC01 |
| Description | Benztropine, with the chemical formula 3alpha-diphenylmethoxytropane, is a tropane-based dopamine inhibitor used for the symptomatic treatment of Parkinson's disease. It is a combination molecule between a tropane ring, similar to cocaine, and a diphenyl ether from the dialkylpiperazines determined ... |
Categories: Agents producing tachycardia Alkaloids Anti-Dyskinesia Agents Anti-Parkinson Drugs Anticholinergic Agents Aza Compounds Central Nervous System Agents Cholinergic Agents Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 Substrates Dopamine Agents Dopamine Uptake Inhibitors Drugs that are Mainly Renally Excreted Ethers of Tropine or Tropine Derivatives Histamine Antagonists Histamine H1 Antagonists Histamine Receptor Antagonists Membrane Transport Modulators Muscarinic Antagonists Nervous System Neurotransmitter Agents Neurotransmitter Uptake Inhibitors Peripheral Nervous System Agents Potential QTc-Prolonging Agents QTc Prolonging Agents Tropanes
Cross-references: BindingDB: 50366775 ChEBI: 3048 CHEMBL1201203 ChemSpider: 16736541 Drugs Product Database (DPD): 5922 C06846 D07511 PDB: CXQ PharmGKB: PA448591 PubChem:1201549 PubChem:46505349 RxCUI: 1424 Therapeutic Targets Database: DAP001460 Wikipedia: Benzatropine ZINC: ZINC000100036536
Target Activities (16)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 9.6 | IC50 | ChEMBL |
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 9.0 | IC50 | ChEMBL |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 8.9 | IC50 | ChEMBL |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 8.8 | IC50 | ChEMBL |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 8.6 | IC50 | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 8.0 | IC50 | ChEMBL |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 7.9 | IC50 | ChEMBL |
| P25100 | ADRA1D | Homo sapiens | Human | PF00001 | 7.4 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 7.4 | IC50 | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 7.4 | IC50 | ChEMBL |
| Q99720 | SIGMAR1 | Homo sapiens | Human | PF04622 | 7.0 | IC50 | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 6.8 | IC50 | ChEMBL |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 6.8 | IC50 | ChEMBL |
| Q01959 | SLC6A3 | Homo sapiens | Human | PF00209 | 6.6 | IC50 | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 6.4 | IC50 | ChEMBL |
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P11229 | CHRM1 | Muscarinic acetylcholine receptor M1 | antagonist | targets |
| P35367 | HRH1 | Histamine H1 receptor | antagonist | targets |
| P23975 | SLC6A2 | Sodium-dependent noradrenaline transporter | inhibitor | targets |
| P31645 | SLC6A4 | Sodium-dependent serotonin transporter | inhibitor | targets |
| Q01959 | SLC6A3 | Sodium-dependent dopamine transporter | inhibitor | targets |