Molecule Details
| InChIKey | OONFNUWBHFSNBT-HXUWFJFHSA-N |
|---|---|
| Compound Name | 6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine |
| Canonical SMILES | CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 11 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.38 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12558 |
|---|---|
| Drug Name | AEE-788 |
| CAS Number | 497839-62-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | AEE788 has been used in trials studying the treatment of Cancer, Glioblastoma Multiforme, and Brain and Central Nervous System Tumors. |
Categories: Heterocyclic Compounds, Fused-Ring Receptors, Vascular Endothelial Growth Factor, antagonists & inhibitors
Cross-references: BindingDB: 26105 CHEMBL587723 ChemSpider: 8472511 PDB: AEE PubChem:10297043 PubChem:347828782 Wikipedia: AEE788 ZINC: ZINC000022453679
Target Activities (11)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P21860 | ERBB3 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 | 8.7 | IC50 | ChEMBL |
| Q15303 | ERBB4 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.7 | IC50 | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.5 | Kd | ChEMBL;BindingDB |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.5 | IC50 | ChEMBL |
| P07947 | YES1 | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.8 | IC50 | ChEMBL;BindingDB |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.2 | IC50 | ChEMBL;BindingDB |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.1 | IC50 | ChEMBL;BindingDB |
| P11274 | BCR | Homo sapiens | Human | PF09036 PF00168 PF19057 PF00620 PF00621 | 6.3 | Kd | ChEMBL |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.2 | Kd | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q07912 | TNK2 | Homo sapiens | Human | PF09027 PF11555 PF07714 PF22931 PF14604 | 6.0 | Kd | ChEMBL |