Molecule Details
| InChIKey | DFBIRQPKNDILPW-CIVMWXNOSA-N |
|---|---|
| Compound Name | Triptolide |
| Canonical SMILES | CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.86 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12025 |
|---|---|
| Drug Name | Triptolide |
| CAS Number | 38748-32-2 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Triptolide has been used in trials studying the treatment of HIV, Crohn's Disease, Intestinal Diseases, Gastrointestinal Diseases, and Digestive System Diseases, among others. |
Categories: Adrenal Cortex Hormones Alkylating Drugs Antineoplastic Agents Antineoplastic Agents, Alkylating Antispermatogenic Agents Ethers Ethers, Cyclic Immunologic Factors Immunosuppressive Agents Noxae Reproductive Control Agents Terpenes Toxic Actions
Cross-references: BindingDB: 50241049 ChEBI: 9747 CHEMBL463763 ChemSpider: 97099 C09204 PDB: TLI PubChem:107985 PubChem:347828340 Wikipedia: Triptolide ZINC: ZINC000008234271
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P19838 | NFKB1 | Homo sapiens | Human | PF12796 PF00531 PF16179 PF00554 | 8.0 | IC50 | ChEMBL |
| Q00653 | NFKB2 | Homo sapiens | Human | PF00023 PF12796 PF00531 PF16179 PF00554 | 8.0 | IC50 | ChEMBL |
| Q04206 | RELA | Homo sapiens | Human | PF16179 PF00554 | 8.0 | IC50 | ChEMBL |
| Q9H773 | DCTPP1 | Homo sapiens | Human | PF12643 | 8.0 | IC50 | ChEMBL |
| P55085 | F2RL1 | Homo sapiens | Human | PF00001 | 7.7 | IC50 | ChEMBL;BindingDB |
| P35354 | PTGS2 | Homo sapiens | Human | PF03098 | 7.4 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P19838 | NFKB1 | Nuclear factor NF-kappa-B p105 subunit | inhibitor | targets |
| Q00653 | NFKB2 | Nuclear factor NF-kappa-B p100 subunit | inhibitor | targets |
| Q01201 | Q01201 | Transcription factor RelB | inhibitor | targets |
| Q04206 | RELA | Transcription factor p65 | inhibitor | targets |
| Q04864 | Q04864 | Proto-oncogene c-Rel | inhibitor | targets |
| P30044 | P30044 | Peroxiredoxin-5, mitochondrial | other/unknown | targets |