Molecule Details
| InChIKey | AWSQADBSXFTFKL-UHFFFAOYSA-N |
|---|---|
| Compound Name | 6-Bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide |
| Canonical SMILES | O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.08 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08441 |
|---|---|
| Drug Name | 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50400802 CHEMBL1235529 ChemSpider: 8127619 PDB: PY8 PubChem:9952008 PubChem:99444912 ZINC: ZINC000003942821
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 7.7 | IC50 | ChEMBL;BindingDB |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.4 | IC50 | ChEMBL;BindingDB |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 7.0 | Kd | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 6.8 | IC50 | ChEMBL;BindingDB |
| P29317 | EPHA2 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.5 | Kd | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P24941 | CDK2 | Cyclin-dependent kinase 2 | binder | targets |