Molecule Details
| InChIKey | OTPNDVKVEAIXTI-IYBDPMFKSA-N |
|---|---|
| Compound Name | Rel-(9R,12S)-9,10,11,12-tetrahydro-9,12-epoxy-1H-diindolo(1,2,3-FG:3',2',1'-KL)pyrrolo(3,4-I)(1,6)benzodiazocine-1,3(2H)-dione |
| Canonical SMILES | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.74 |
| Source | BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08683 |
|---|---|
| Drug Name | REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: CHEMBL289422 ChemSpider: 394549 PDB: UCM PubChem:447446 PubChem:99445154 ZINC: ZINC000018183490
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O14757 | CHEK1 | Homo sapiens | Human | PF00069 | 7.8 | IC50 | BindingDB |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | BindingDB |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 6.3 | pIC50 | TTD_MultiTarget |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 6.3 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O14757 | CHEK1 | Serine/threonine-protein kinase Chk1 | inhibitor | targets |