Molecule Details
| InChIKey | KTBSXLIQKWEBRB-UHFFFAOYSA-N |
|---|---|
| Compound Name | Itacitinib |
| Canonical SMILES | N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.82 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12154 |
|---|---|
| Drug Name | Itacitinib |
| CAS Number | 1334298-90-6 |
| Groups | investigational |
| ATC Codes | L04AF05 |
| Description | Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others. |
Categories: Antineoplastic and Immunomodulating Agents Azetines Immunosuppressive Agents Janus Kinase Inhibitor Nitriles Pyridines Selective Immunosuppressants
Cross-references: BindingDB: 246868 CHEMBL3622820 ChemSpider: 35033258 PDB: S4R PubChem:53380437 PubChem:347828448 ZINC: ZINC000118795962
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.7 | IC50 | ChEMBL;BindingDB |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.2 | IC50 | ChEMBL;BindingDB |
| P30530 | AXL | Homo sapiens | Human | PF00041 PF13927 PF07714 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q12866 | MERTK | Homo sapiens | Human | PF00041 PF00047 PF13927 PF07714 | 6.5 | IC50 | ChEMBL;BindingDB |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.5 | Kd | ChEMBL |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.3 | IC50 | ChEMBL |
| Q06418 | TYRO3 | Homo sapiens | Human | PF00041 PF07679 PF07714 | 6.1 | IC50 | ChEMBL;BindingDB |