Molecule Details
| InChIKey | FNHKPVJBJVTLMP-UHFFFAOYSA-N |
|---|---|
| Compound Name | Regorafenib |
| Canonical SMILES | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 29 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.2 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08896 |
|---|---|
| Drug Name | Regorafenib |
| CAS Number | 755037-03-7 |
| Groups | approved investigational |
| ATC Codes | L01EX05 |
| Description | Regorafenib is an orally-administered inhibitor of multiple kinases. It is used for the treatment of metastatic colorectal cancer, advanced gastrointestinal stromal tumours, and hepatocellular carcinoma. FDA approved on September 27, 2012. Approved use of Regorafenib was expanded to treat Hepatocell... |
Categories: Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors Benzene Derivatives Bradycardia-Causing Agents Cytochrome P-450 CYP2B6 Inhibitors Cytochrome P-450 CYP2B6 Inhibitors (strength unknown) Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 inhibitors (strength unknown) Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (strength unknown) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Hepatotoxic Agents Kinase Inhibitor Narrow Therapeutic Index Drugs P-glycoprotein inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Protein Kinase Inhibitors Tyrosine Kinase Inhibitors UGT1A1 Inhibitors UGT1A9 Inhibitors UGT1A9 Substrates UGT1A9 Substrates with a Narrow Therapeutic Index
Cross-references: BindingDB: 50363397 ChEBI: 68647 CHEMBL1946170 ChemSpider: 9342697 Drugs Product Database (DPD): 22042 D10138 PubChem:11167602 PubChem:175427139 RxCUI: 1312397 Wikipedia: Regorafenib ZINC: ZINC000006745272
Target Activities (29)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P34913 | EPHX2 | Homo sapiens | Human | PF00561 PF00702 | 9.3 | IC50 | ChEMBL;BindingDB |
| P09619 | PDGFRB | Homo sapiens | Human | PF00047 PF13927 PF25305 PF07714 | 8.8 | IC50 | ChEMBL;BindingDB |
| Q02763 | TEK | Homo sapiens | Human | PF00041 PF10430 PF07714 | 8.8 | IC50 | ChEMBL;BindingDB |
| P04049 | RAF1 | Homo sapiens | Human | PF00130 PF07714 PF02196 | 8.6 | IC50 | ChEMBL;BindingDB |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 8.4 | IC50 | ChEMBL;BindingDB |
| P21709 | EPHA1 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 8.2 | Kd | ChEMBL |
| P21802 | FGFR2 | Homo sapiens | Human | PF07679 PF13927 PF07714 | 8.0 | IC50 | BindingDB |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.9 | IC50 | ChEMBL;BindingDB |
| P11362 | FGFR1 | Homo sapiens | Human | PF07679 PF00047 PF07714 | 7.8 | IC50 | ChEMBL;BindingDB |
| P15056 | BRAF | Homo sapiens | Human | PF00130 PF07714 PF02196 | 7.5 | IC50 | ChEMBL;BindingDB |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 7.5 | IC50 | ChEMBL;BindingDB |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 7.5 | IC50 | ChEMBL;BindingDB |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.4 | IC50 | ChEMBL;BindingDB |
| P22607 | FGFR3 | Homo sapiens | Human | PF21165 PF07679 PF13927 PF07714 | 7.2 | IC50 | BindingDB |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 7.1 | IC50 | ChEMBL;BindingDB |
| P16234 | PDGFRA | Homo sapiens | Human | PF07679 PF25305 PF07714 | 6.9 | IC50 | ChEMBL;BindingDB |
| O43353 | RIPK2 | Homo sapiens | Human | PF00619 PF07714 | 6.8 | IC50 | ChEMBL |
| Q9NYL2 | MAP3K20 | Homo sapiens | Human | PF07714 PF07647 | 6.6 | Kd | ChEMBL |
| Q08345 | DDR1 | Homo sapiens | Human | PF21114 PF00754 PF07714 | 6.5 | Kd | ChEMBL |
| Q9Y572 | RIPK3 | Homo sapiens | Human | PF00069 PF12721 | 6.4 | Kd | ChEMBL |
| Q16832 | DDR2 | Homo sapiens | Human | PF21114 PF00754 PF07714 | 6.4 | Kd | ChEMBL |
| Q13233 | MAP3K1 | Homo sapiens | Human | PF21040 PF00069 PF04434 | 6.3 | Kd | ChEMBL |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.2 | Kd | ChEMBL |
| P49137 | MAPKAPK2 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL |
| Q16539 | MAPK14 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL |
| Q00537 | CDK17 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| P11274 | BCR | Homo sapiens | Human | PF09036 PF00168 PF19057 PF00620 PF00621 | 6.1 | Kd | ChEMBL |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL |
| P29317 | EPHA2 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.1 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (31)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O60656 | O60656 | UDP-glucuronosyltransferase 1A9 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inhibitor | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | inhibitor | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | enzymes |
| O60656 | O60656 | UDP-glucuronosyltransferase 1A9 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P00519 | ABL1 | Tyrosine-protein kinase ABL1 | inhibitor | targets |
| P04049 | RAF1 | RAF proto-oncogene serine/threonine-protein kinase | inhibitor | targets |
| P04629 | NTRK1 | High affinity nerve growth factor receptor | inhibitor | targets |
| P07333 | CSF1R | Macrophage colony-stimulating factor 1 receptor | inhibitor | targets |
| P07949 | RET | Proto-oncogene tyrosine-protein kinase receptor Ret | inhibitor | targets |
| P09619 | PDGFRB | Platelet-derived growth factor receptor beta | inhibitor | targets |
| P10721 | KIT | Mast/stem cell growth factor receptor Kit | inhibitor | targets |
| P11362 | FGFR1 | Fibroblast growth factor receptor 1 | inhibitor | targets |
| P15056 | BRAF | Serine/threonine-protein kinase B-raf | inhibitor | targets |
| P16234 | PDGFRA | Platelet-derived growth factor receptor alpha | inhibitor | targets |
| P17948 | FLT1 | Vascular endothelial growth factor receptor 1 | inhibitor | targets |
| P21802 | FGFR2 | Fibroblast growth factor receptor 2 | inhibitor | targets |
| P29317 | EPHA2 | Ephrin type-A receptor 2 | inhibitor | targets |
| P35916 | FLT4 | Vascular endothelial growth factor receptor 3 | inhibitor | targets |
| P35968 | KDR | Vascular endothelial growth factor receptor 2 | inhibitor | targets |
| P42685 | FRK | Tyrosine-protein kinase FRK | inhibitor | targets |
| Q02763 | TEK | Angiopoietin-1 receptor | inhibitor | targets |
| Q15759 | MAPK11 | Mitogen-activated protein kinase 11 | inhibitor | targets |
| Q16832 | DDR2 | Discoidin domain-containing receptor 2 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |