Molecule Details
| InChIKey | KQJSQWZMSAGSHN-JJWQIEBTSA-N |
|---|---|
| Compound Name | Celastrol |
| Canonical SMILES | CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.58 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB18736 |
|---|---|
| Drug Name | Celastrol |
| CAS Number | 34157-83-0 |
| Groups | experimental |
| ATC Codes | nan |
| Description | Celastrol is a pentacyclic triterpenoid isolated from the root extracts of _Tripterygium wilfordii_.[L50567] |
Categories: Terpenes Tripterygium Triterpenes
Cross-references: BindingDB: 205457 ChEBI: 63959 CHEMBL301982 ChemSpider: 109405 PDB: AQR Wikipedia: Celastrol ZINC: ZINC000019795938
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P29466 | CASP1 | Homo sapiens | Human | PF00619 PF00656 | 7.4 | IC50 | ChEMBL |
| P16662 | UGT2B7 | Homo sapiens | Human | PF00201 | 7.3 | Ki | ChEMBL |
| Q16665 | HIF1A | Homo sapiens | Human | PF23171 PF11413 PF08778 PF00989 PF08447 | 6.6 | IC50 | ChEMBL |
| P22736 | NR4A1 | Homo sapiens | Human | PF00104 PF00105 | 6.5 | Kd | ChEMBL |
| Q9Y5S8 | NOX1 | Homo sapiens | Human | PF08022 PF01794 PF08030 | 6.4 | IC50 | ChEMBL |
| P19224 | UGT1A6 | Homo sapiens | Human | PF00201 | 6.3 | Ki | ChEMBL |
| Q06830 | PRDX1 | Homo sapiens | Human | PF10417 PF00578 | 6.3 | IC50 | ChEMBL |
| P04839 | CYBB | Homo sapiens | Human | PF08022 PF01794 PF08030 | 6.2 | IC50 | ChEMBL |
| O14746 | TERT | Homo sapiens | Human | PF12009 PF21399 | 6.1 | IC50 | ChEMBL |