Molecule Details
| InChIKey | AIBKIFHSQQYXLG-UHFFFAOYSA-N |
|---|---|
| Compound Name | 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol |
| Canonical SMILES | Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.85 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04020 |
|---|---|
| Drug Name | 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50121626 CHEMBL346455 ChemSpider: 8132617 PDB: MON PubChem:9957008 PubChem:46505687 ZINC: ZINC000001553578
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 8.2 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 8.0 | IC50 | ChEMBL;BindingDB |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 7.0 | IC50 | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 8.2 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q92731 | ESR2 | Estrogen receptor beta | binder | targets |