Molecule Details
| InChIKey | BZZKEPGENYLQSC-FIBGUPNXSA-N |
|---|---|
| Compound Name | Deucravacitinib |
| Canonical SMILES | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.95 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB16650 |
|---|---|
| Drug Name | Deucravacitinib |
| CAS Number | 1609392-27-9 |
| Groups | approved investigational |
| ATC Codes | L04AF07 |
| Description | Deucravacitinib is a novel oral selective tyrosine kinase 2 (TYK2) inhibitor. Unlike other Janus kinase 1/2/3 inhibitors that bind to the conserved active domain of these non-receptor tyrosine kinases, deucravacitinib binds to the regulatory domain of TYK2 with high selectivity to this therapeutic t... |
Categories: Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 Substrates Dermatologicals Enzyme Inhibitors Immunosuppressive Agents Janus Kinase Inhibitor Janus Kinase Inhibitors OATP1B3 inhibitors OCT1 substrates P-glycoprotein substrates Protein Kinase Inhibitors Selective Immunosuppressants Tyrosine Kinase 2 Inhibitor Tyrosine Kinase Inhibitors UGT1A9 Substrates
Cross-references: BindingDB: 50507816 CHEMBL4435170 ChemSpider: 72380005 Drugs Product Database (DPD): 23806 RxCUI: 2612087 Wikipedia: Deucravacitinib
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.7 | IC50 | ChEMBL;BindingDB |
| P40763 | STAT3 | Homo sapiens | Human | PF00017 PF01017 PF02864 PF02865 PF21354 | 7.0 | IC50 | ChEMBL |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.8 | IC50 | ChEMBL |
| Q13873 | BMPR2 | Homo sapiens | Human | PF01064 PF00069 | 6.7 | IC50 | ChEMBL;BindingDB |
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.2 | IC50 | ChEMBL;BindingDB |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.2 | IC50 | ChEMBL |
DrugBank Target Actions (11)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O00748 | CES2 | Cocaine esterase | substrate | enzymes |
| O60656 | O60656 | UDP-glucuronosyltransferase 1A9 | substrate | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | substrate | enzymes |
| P29597 | TYK2 | Non-receptor tyrosine-protein kinase TYK2 | inhibitory allosteric modulator | targets |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| O15245 | SLC22A1 | Solute carrier family 22 member 1 | substrate | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |