Molecule Details
| InChIKey | CYOHGALHFOKKQC-UHFFFAOYSA-N |
|---|---|
| Compound Name | Selumetinib |
| Canonical SMILES | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.63 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11689 |
|---|---|
| Drug Name | Selumetinib |
| CAS Number | 606143-52-6 |
| Groups | approved investigational |
| ATC Codes | L01EE04 |
| Description | Activation of the Raf-MEK-ERK signalling pathway is known to be implemented in several types of malignancies; thus, mitogen-activated protein kinase kinase (MEK) inhibitors such as selumetinib are important tools that can target the problematic overactivity of this pathway.[A193611] Results from cli... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Substrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2E1 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Kinase Inhibitor Mitogen-Activated Protein Kinase Kinase 1 Inhibitors Mitogen-Activated Protein Kinase Kinase 2 Inhibitors Mitogen-activated protein kinase (MEK) inhibitors P-glycoprotein substrates Protein Kinase Inhibitors Tyrosine Kinase Inhibitors UGT1A1 Substrates
Cross-references: BindingDB: 50355497 ChEBI: 90227 CHEMBL1614701 ChemSpider: 8303141 Drugs Product Database (DPD): 23774 D09666 PDB: 3EW PharmGKB: PA166129529 PubChem:10127622 PubChem:347828055 RxCUI: 2289380 Wikipedia: Selumetinib ZINC: ZINC000031773258
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q02750 | MAP2K1 | Homo sapiens | Human | PF00069 | 7.7 | IC50 | ChEMBL;BindingDB |
| O95347 | SMC2 | Homo sapiens | Human | PF06470 PF02463 | 6.7 | Kd | ChEMBL |
| Q14683 | SMC1A | Homo sapiens | Human | PF06470 PF02463 | 6.4 | Kd | ChEMBL |
| P36507 | MAP2K2 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL;BindingDB |
| Q6ZSR9 | Homo sapiens | Human | PF15282 | 6.1 | Kd | ChEMBL |
DrugBank Target Actions (15)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | alpha1-acid glycoprotein | carrier | carriers |
| P02768 | ALB | Albumin | carrier | carriers |
| P35503 | P35503 | UDP-glucuronosyltransferase 1A3 | binder | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P05181 | CYP2E1 | Cytochrome P450 2E1 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P36507 | MAP2K2 | Dual specificity mitogen-activated protein kinase kinase 2 | inhibitor | targets |
| Q02750 | MAP2K1 | Dual specificity mitogen-activated protein kinase kinase 1 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |