Molecule Details
| InChIKey | YNNUSGIPVFPVBX-NHCUHLMSSA-N |
|---|---|
| Compound Name | Clemastine |
| Canonical SMILES | CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 24 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.29 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00283 |
|---|---|
| Drug Name | Clemastine |
| CAS Number | 15686-51-8 |
| Groups | approved investigational |
| ATC Codes | D04AA14 R06AA54 R06AA04 |
| Description | An ethanolamine-derivative, first generation histamine H1 antagonist used in hay fever, rhinitis, allergic skin conditions, and pruritus. It causes drowsiness. |
Categories: Aminoalkyl Ethers Anti-Allergic Agents Antihistamines for Systemic Use Antihistamines for Topical Use Antipruritics Antipruritics, Incl. Antihistamines, Anesthetics, Etc. Central Nervous System Depressants Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Dermatologicals Highest Risk QTc-Prolonging Agents Histamine Agents Histamine Antagonists Histamine H1 Antagonists Neurotransmitter Agents Pyrrolidines QTc Prolonging Agents
Cross-references: BindingDB: 94606 ChEBI: 3738 CHEMBL1626 ChemSpider: 25129 Drugs Product Database (DPD): 11240 C06913 D03535 PharmGKB: PA164776997 PubChem:26987 PubChem:46506492 RxCUI: 2578 Therapeutic Targets Database: DAP000322 Wikipedia: Clemastine ZINC: ZINC000000402830
Target Activities (24)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 9.8 | IC50 | ChEMBL |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 8.4 | IC50 | ChEMBL |
| Q99720 | SIGMAR1 | Homo sapiens | Human | PF04622 | 7.9 | Ki | ChEMBL;BindingDB |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 7.8 | Ki | ChEMBL;BindingDB |
| P35348 | ADRA1A | Homo sapiens | Human | PF00001 | 7.8 | pIC50 | TTD_MultiTarget |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 7.8 | IC50 | ChEMBL |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 7.7 | Ki | ChEMBL;BindingDB |
| P25100 | ADRA1D | Homo sapiens | Human | PF00001 | 7.7 | IC50 | ChEMBL |
| Q5BJF2 | TMEM97 | Homo sapiens | Human | PF05241 | 7.6 | Ki | ChEMBL;BindingDB |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 7.5 | IC50 | ChEMBL |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 7.5 | Ki | ChEMBL;BindingDB |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 7.3 | Ki | ChEMBL;BindingDB |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 7.3 | IC50 | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 7.1 | IC50 | ChEMBL |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 7.1 | IC50 | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 6.9 | Ki | ChEMBL;BindingDB |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 6.8 | Ki | ChEMBL;BindingDB |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.8 | Ki | ChEMBL;BindingDB |
| Q12809 | KCNH2 | Homo sapiens | Human | PF00027 PF00520 PF13426 | 6.6 | Ki | ChEMBL;BindingDB |
| P25021 | HRH2 | Homo sapiens | Human | PF00001 | 6.4 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL;BindingDB |
| P33261 | CYP2C19 | Homo sapiens | Human | PF00067 | 6.2 | IC50 | ChEMBL |
| Q01959 | SLC6A3 | Homo sapiens | Human | PF00209 | 6.2 | IC50 | ChEMBL |
| P21728 | DRD1 | Homo sapiens | Human | PF00001 | 6.1 | Ki | ChEMBL |