Molecule Details
| InChIKey | HUFOZJXAKZVRNJ-UHFFFAOYSA-N |
|---|---|
| Compound Name | Rociletinib |
| Canonical SMILES | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.73 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11907 |
|---|---|
| Drug Name | Rociletinib |
| CAS Number | 1374640-70-6 |
| Groups | investigational |
| ATC Codes | L01EB05 |
| Description | Rociletinib has been used in trials studying the treatment and prevention of Nonsmall Cell Lung Cancer, Non-small Cell Lung Cancer, and Locally Advanced or Metastatic Non-small Cell Lung Cancer. |
Categories: Acids, Acyclic Acrylates Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors Protein Kinase Inhibitors
Cross-references: BindingDB: 149404 CHEMBL3545308 ChemSpider: 30646712 PDB: 8JC PubChem:57335384 PubChem:347828240 Wikipedia: Rociletinib ZINC: ZINC000098043800
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.7 | IC50 | ChEMBL;BindingDB |
| P21860 | ERBB3 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 | 7.3 | IC50 | ChEMBL;BindingDB |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.2 | IC50 | BindingDB |
| Q9UM73 | ALK | Homo sapiens | Human | PF12810 PF00629 PF07714 | 6.8 | IC50 | ChEMBL;BindingDB |
| P42680 | TEC | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.5 | Kd | ChEMBL |
| Q13470 | TNK1 | Homo sapiens | Human | PF07714 PF22931 | 6.5 | Kd | ChEMBL |
| Q05397 | PTK2 | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 6.4 | Kd | ChEMBL |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 6.3 | Kd | ChEMBL |
| Q06187 | BTK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.3 | Kd | ChEMBL |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00533 | EGFR | Epidermal growth factor receptor | modulator | targets |