Molecule Details
| InChIKey | MJJALKDDGIKVBE-UHFFFAOYSA-N |
|---|---|
| Compound Name | Ebastine |
| Canonical SMILES | CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 30 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.66 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11742 |
|---|---|
| Drug Name | Ebastine |
| CAS Number | 90729-43-4 |
| Groups | approved investigational withdrawn |
| ATC Codes | R06AX22 |
| Description | Ebastine is under investigation for the treatment of Irritable Bowel Syndrome (IBS). Ebastine has been investigated for the treatment of Urticaria. |
Categories: Antihistamines for Systemic Use Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates (strength unknown) Cytochrome P-450 Substrates Histamine Agents Histamine Antagonists Histamine H1 Antagonists Ketones Neurotransmitter Agents Potential QTc-Prolonging Agents QTc Prolonging Agents
Cross-references: BindingDB: 22873 ChEBI: 31528 CHEMBL305660 ChemSpider: 3079 PharmGKB: PA166304861 PubChem:3191 PubChem:347828100 RxCUI: 23796 Wikipedia: Ebastine ZINC: ZINC000003781952
Target Activities (30)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 8.0 | IC50 | ChEMBL |
| P54646 | PRKAA2 | Homo sapiens | Human | PF16579 PF21147 PF00069 | 7.6 | Ki | ChEMBL |
| P08908 | HTR1A | Homo sapiens | Human | PF00001 | 7.3 | IC50 | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 7.3 | IC50 | ChEMBL |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 7.2 | IC50 | ChEMBL;BindingDB |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 7.2 | IC50 | ChEMBL |
| Q01959 | SLC6A3 | Homo sapiens | Human | PF00209 | 7.1 | IC50 | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 7.0 | IC50 | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 6.8 | IC50 | ChEMBL |
| P35348 | ADRA1A | Homo sapiens | Human | PF00001 | 6.7 | pIC50 | TTD_MultiTarget |
| P35368 | ADRA1B | Homo sapiens | Human | PF00001 | 6.7 | IC50 | ChEMBL |
| Q12809 | KCNH2 | Homo sapiens | Human | PF00027 PF00520 PF13426 | 6.7 | IC50 | ChEMBL;BindingDB |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 6.7 | IC50 | ChEMBL |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 6.6 | IC50 | ChEMBL |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P25100 | ADRA1D | Homo sapiens | Human | PF00001 | 6.4 | IC50 | ChEMBL |
| P21917 | DRD4 | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P23975 | SLC6A2 | Homo sapiens | Human | PF00209 | 6.3 | IC50 | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 6.3 | IC50 | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.3 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.3 | IC50 | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.2 | IC50 | ChEMBL |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.2 | pIC50 | TTD_MultiTarget |
| P21728 | DRD1 | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P21452 | TACR2 | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P31645 | SLC6A4 | Homo sapiens | Human | PF03491 PF00209 | 6.2 | Ki | ChEMBL |
| P06241 | FYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | IC50 | ChEMBL |
| P0DTD1 | rep | Severe acute respiratory syndrome coronavirus 2 | Pathogen | PF13087 PF16251 PF11501 PF12379 PF12124 PF11633 PF06471 PF06460 PF09401 PF20631 PF20633 PF20632 PF19215 PF19216 PF19219 PF19211 PF19218 PF16348 PF19217 PF19213 PF08716 PF08717 PF08710 PF08715 PF06478 PF01661 PF05409 PF00680 | 6.0 | IC50 | BindingDB |