Molecule Details
| InChIKey | XUZMWHLSFXCVMG-UHFFFAOYSA-N |
|---|---|
| Compound Name | Baricitinib |
| Canonical SMILES | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 24 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.89 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11817 |
|---|---|
| Drug Name | Baricitinib |
| CAS Number | 1187594-09-7 |
| Groups | approved investigational |
| ATC Codes | L04AF02 |
| Description | Baricitinib is a Janus kinase (JAK) inhibitor. JAKs are tyrosine protein kinases that play an important role in pro-inflammatory signaling pathways. Overactive JAKs have been implicated in autoimmune disorders, such as rheumatoid arthritis. By inhibiting the actions of JAK1 and JAK2, baricitinib att... |
Categories: Amides Antineoplastic and Immunomodulating Agents Antirheumatic Agents Azetines BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Disease-modifying Antirheumatic Agents Drugs that are Mainly Renally Excreted Experimental Unapproved Treatments for COVID-19 Heterocyclic Compounds, Fused-Ring Immunosuppressive Agents Janus Kinase Inhibitor Janus Kinase Inhibitors MATE 2 Inhibitors MATE 2 Substrates MATE 2 Substrates with a Narrow Therapeutic Index MATE inhibitors MATE substrates Narrow Therapeutic Index Drugs OAT1/SLC22A6 inhibitors OAT3/SLC22A8 Inhibitors OAT3/SLC22A8 Substrates OAT3/SLC22A8 Substrates with a Narrow Therapeutic Index OATP1B3 inhibitors OCT2 Inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Selective Immunosuppressants Sulfones Sulfur Compounds
Cross-references: BindingDB: 50021656 ChEBI: 95341 CHEMBL2105759 ChemSpider: 26373084 Drugs Product Database (DPD): 22971 D10308 PDB: 3JW PubChem:44205240 PubChem:347828164 RxCUI: 2047232 Wikipedia: Baricitinib ZINC: ZINC000073069247
Target Activities (24)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.2 | IC50 | ChEMBL;BindingDB |
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q2M2I8 | AAK1 | Homo sapiens | Human | PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| Q9NSY1 | BMP2K | Homo sapiens | Human | PF15282 PF00069 | 7.7 | Kd | ChEMBL;BindingDB |
| P40763 | STAT3 | Homo sapiens | Human | PF00017 PF01017 PF02864 PF02865 PF21354 | 7.5 | IC50 | ChEMBL |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.4 | IC50 | ChEMBL;BindingDB |
| Q6ZSR9 | Homo sapiens | Human | PF15282 | 7.1 | Kd | ChEMBL | |
| Q9UHD8 | SEPTIN9 | Homo sapiens | Human | PF00735 | 7.1 | Kd | ChEMBL |
| P27448 | MARK3 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 7.0 | Kd | ChEMBL |
| Q16512 | PKN1 | Homo sapiens | Human | PF02185 PF00069 PF00433 | 7.0 | Kd | ChEMBL |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 6.9 | Kd | ChEMBL;BindingDB |
| Q7KZI7 | MARK2 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.9 | Kd | ChEMBL |
| Q13555 | CAMK2G | Homo sapiens | Human | PF08332 PF00069 | 6.6 | Kd | ChEMBL |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.6 | IC50 | ChEMBL;BindingDB |
| P78368 | CSNK1G2 | Homo sapiens | Human | PF12605 PF00069 | 6.6 | Kd | ChEMBL |
| Q16513 | PKN2 | Homo sapiens | Human | PF02185 PF00069 PF00433 | 6.6 | Kd | ChEMBL |
| Q13557 | CAMK2D | Homo sapiens | Human | PF08332 PF00069 | 6.5 | Kd | ChEMBL |
| Q9BQI3 | EIF2AK1 | Homo sapiens | Human | PF22949 PF00069 | 6.5 | Kd | ChEMBL |
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.3 | Kd | ChEMBL |
| Q13470 | TNK1 | Homo sapiens | Human | PF07714 PF22931 | 6.2 | Kd | ChEMBL |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.1 | Kd | ChEMBL |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| O75385 | ULK1 | Homo sapiens | Human | PF12063 PF21127 PF00069 | 6.1 | Kd | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 6.0 | Kd | ChEMBL |
DrugBank Target Actions (15)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | 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 |
| O15244 | SLC22A2 | Solute carrier family 22 member 2 | inhibitor | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | inhibitor | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | inhibitor | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | substrate | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |