Molecule Details
| InChIKey | IUEWXNHSKRWHDY-PHIMTYICSA-N |
|---|---|
| Canonical SMILES | CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.65 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB14973 |
|---|---|
| Drug Name | Abrocitinib |
| CAS Number | 1622902-68-4 |
| Groups | approved investigational |
| ATC Codes | D11AH08 |
| Description | Abrocitinib is an oral small-molecule inhibitor of Janus kinase 1 (JAK1). Janus kinases are intracellular enzymes involved in transduction pathways that regulate hematopoiesis and immune cell function.[L39774] The Janus kinase (JAK)–signal transducer and activator of transcription (STAT) signalling ... |
Categories: Agents for Dermatitis, Excluding Corticosteroids Amides Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Dermatologicals Enzyme Inhibitors Janus Kinase 1, antagonists & inhibitors Janus Kinase Inhibitor Janus Kinase Inhibitors Janus Kinases, antagonists & inhibitors OAT3/SLC22A8 Substrates OCT1 inhibitors P-glycoprotein inhibitors Protein Kinase Inhibitors Sulfones Sulfur Compounds
Cross-references: BindingDB: 159748 CHEMBL3655081 ChemSpider: 58824300 Drugs Product Database (DPD): 23751 PDB: D7D RxCUI: 2591476 Wikipedia: Abrocitinib
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.3 | IC50 | ChEMBL;BindingDB |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.7 | IC50 | ChEMBL |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.3 | IC50 | ChEMBL |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (12)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| O60674 | JAK2 | Tyrosine-protein kinase JAK2 | inhibitor | targets |
| P23458 | JAK1 | Tyrosine-protein kinase JAK1 | inhibitor | targets |
| P29597 | TYK2 | Non-receptor tyrosine-protein kinase TYK2 | inhibitor | targets |
| P52333 | JAK3 | Tyrosine-protein kinase JAK3 | inhibitor | targets |
| O15245 | SLC22A1 | Solute carrier family 22 member 1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | substrate | transporters |