Molecule Details
| InChIKey | MNDBXUUTURYVHR-UHFFFAOYSA-N |
|---|---|
| Compound Name | Roflumilast |
| Canonical SMILES | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.15 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01656 |
|---|---|
| Drug Name | Roflumilast |
| CAS Number | 162401-32-3 |
| Groups | approved investigational |
| ATC Codes | D05AX06 R03DX07 |
| Description | Roflumilast is a highly selective phosphodiesterase-4 (PDE4) inhibitor.[A251385] PDE4 is a major cyclic-3',5′-adenosinemonophosphate (cyclic AMP, cAMP)-metabolizing enzyme [L37564] expressed on nearly all immune and pro-inflammatory cells, in addition to structural cells like those of the smooth mus... |
Categories: Acids, Carbocyclic Agents to Treat Airway Disease Amides Amines Antipsoriatics Antipsoriatics for Topical Use Benzene Derivatives Benzoates Cycloparaffins Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates (strength unknown) Cytochrome P-450 Substrates Dermatologicals Drugs for Obstructive Airway Diseases Drugs that are Mainly Renally Excreted Phosphodiesterase 4 Inhibitors Phosphodiesterase Inhibitors Pyridines
Cross-references: BindingDB: 14774 ChEBI: 47657 CHEMBL193240 ChemSpider: 395793 Drugs Product Database (DPD): 20639 D05744 PDB: ROF PharmGKB: PA165948052 PubChem:449193 PubChem:175426853 RxCUI: 1091836 Wikipedia: Roflumilast ZINC: ZINC000000592419
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P27815 | PDE4A | Homo sapiens | Human | PF18100 PF00233 | 9.2 | IC50 | ChEMBL;BindingDB |
| Q08499 | PDE4D | Homo sapiens | Human | PF18100 PF00233 | 9.2 | IC50 | ChEMBL;BindingDB |
| Q07343 | PDE4B | Homo sapiens | Human | PF18100 PF00233 | 9.1 | IC50 | ChEMBL;BindingDB |
| Q08493 | PDE4C | Homo sapiens | Human | PF18100 PF00233 | 9.1 | IC50 | ChEMBL;BindingDB |