Molecule Details
| InChIKey | UJLAWZDWDVHWOW-YPMHNXCESA-N |
|---|---|
| Compound Name | Tofacitinib |
| Canonical SMILES | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 16 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.84 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08895 |
|---|---|
| Drug Name | Tofacitinib |
| CAS Number | 477600-75-2 |
| Groups | approved investigational |
| ATC Codes | L04AF01 |
| Description | Tofacitinib is an inhibitor of Janus kinases, a group of intracellular enzymes involved in signalling pathways that affect hematopoiesis and immune cell function. It is approved by the FDA for treatment of moderate to severe rheumatoid arthritis that responds inadequately to methotrexate or in those... |
Categories: Antineoplastic and Immunomodulating Agents Antirheumatic Agents Biologics for Rheumatoid Arthritis Treatment Bradycardia-Causing Agents Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Disease-modifying Antirheumatic Agents Enzyme Inhibitors Immunosuppressive Agents Janus Kinase Inhibitor Janus Kinase Inhibitors Janus Kinases, antagonists & inhibitors Myelosuppressive Agents Protein Kinase Inhibitors Selective Immunosuppressants
Cross-references: BindingDB: 50193995 ChEBI: 71200 CHEMBL221959 ChemSpider: 8102425 Drugs Product Database (DPD): 22274 D09970 PDB: MI1 PubChem:9926791 PubChem:347827811 RxCUI: 1357536 Wikipedia: Tofacitinib ZINC: ZINC000003818808
Target Activities (16)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.5 | IC50 | ChEMBL;BindingDB |
| Q9C098 | DCLK3 | Homo sapiens | Human | PF00069 | 8.3 | Kd | ChEMBL;BindingDB |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.8 | IC50 | ChEMBL;BindingDB |
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.8 | IC50 | ChEMBL;BindingDB |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q16512 | PKN1 | Homo sapiens | Human | PF02185 PF00069 PF00433 | 6.7 | Kd | ChEMBL;BindingDB |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.4 | Kd | ChEMBL;BindingDB |
| Q9H093 | NUAK2 | Homo sapiens | Human | PF00069 | 6.4 | Kd | ChEMBL;BindingDB |
| Q02750 | MAP2K1 | Homo sapiens | Human | PF00069 | 6.4 | Kd | ChEMBL |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | Kd | ChEMBL;BindingDB |
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.3 | Kd | ChEMBL;BindingDB |
| Q96GD4 | AURKB | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL |
| Q9UK32 | RPS6KA6 | Homo sapiens | Human | PF00069 PF00433 | 6.3 | Kd | ChEMBL;BindingDB |
| Q5S007 | LRRK2 | Homo sapiens | Human | PF23745 PF23744 PF23748 PF16095 PF25497 PF13855 PF00069 PF08477 | 6.3 | Kd | ChEMBL;BindingDB |
| Q15349 | RPS6KA2 | Homo sapiens | Human | PF00069 PF00433 | 6.2 | Kd | ChEMBL;BindingDB |
| Q13470 | TNK1 | Homo sapiens | Human | PF07714 PF22931 | 6.2 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | 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 |