Compound Detail
CHEMBL1946170
REGORAFENIB 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1946170 |
| Name | REGORAFENIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | FNHKPVJBJVTLMP-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
54
Targets
137
Activities
4
Assay Types
8
PK Parameters
20
Publications
11
Known Names
20
Indications
10
Mechanisms
Molecular Properties
482.8
MW (Da)
5.69
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2012 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Tyrosine-protein kinase ABL inhibitor | INHIBITOR | Tyrosine-protein kinase ABL1 | ✓ | ✓ |
| Serine/threonine-protein kinase RAF inhibitor | INHIBITOR | RAF proto-oncogene serine/threonine-protein kinase | ✓ | ✓ |
| Stem cell growth factor receptor inhibitor | INHIBITOR | Mast/stem cell growth factor receptor Kit | ✓ | ✓ |
| Fibroblast growth factor receptor 1 inhibitor | INHIBITOR | Fibroblast growth factor receptor 1 | ✓ | ✓ |
| MAP kinase p38 beta inhibitor | INHIBITOR | Mitogen-activated protein kinase 11 | ✓ | ✓ |
| Fibroblast growth factor receptor 2 inhibitor | INHIBITOR | Fibroblast growth factor receptor 2 | ✓ | ✓ |
| Tyrosine-protein kinase FRK inhibitor | INHIBITOR | Tyrosine-protein kinase FRK | ✓ | ✓ |
| Discoidin domain-containing receptor 2 inhibitor | INHIBITOR | Discoidin domain-containing receptor 2 | ✓ | ✓ |
| Serine/threonine-protein kinase B-raf inhibitor | INHIBITOR | Serine/threonine-protein kinase B-raf | ✓ | ✓ |
| Tyrosine-protein kinase TIE-2 inhibitor | INHIBITOR | Angiopoietin-1 receptor | ✓ | ✓ |
Indications
Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Neoplasms Neoplasms Carcinoma, Hepatocellular Colonic Neoplasms Esophageal Neoplasms Gastrointestinal Stromal Tumors Bile Duct Neoplasms Biliary Tract Neoplasms Carcinoma, Adenoid Cystic Carcinoma, Renal Cell Cholangiocarcinoma Cholangiocarcinoma Digestive System Neoplasms Fallopian Tube Neoplasms Glioblastoma Hemangiosarcoma
ATC Classification
L01EX05
regorafenib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Drug Warnings
Black Box Warning
hepatotoxicity
Activity Summary
IC50 111 meas. best 9.3
Kd 23 meas. best 8.15
EC50 2 meas. best 6.05
Ki 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL3337 | IC50 | 8.82 | 8.5267 | 1.5 | 3 |
| Vascular endothelial growth factor receptor 3 CHEMBL4758 | IC50 | 8.82 | 7.8333 | 1.5 | 3 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 8.82 | 7.665 | 1.5 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.82 | 7.7933 | 1.5 | 6 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 8.82 | 7.76 | 1.5 | 2 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 8.82 | 7.9447 | 1.5 | 19 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 8.82 | 8.655 | 1.5 | 4 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 8.82 | 8.24 | 1.5 | 2 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 8.82 | 8.045 | 1.5 | 6 |
| BaF3 CHEMBL614524 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.4 | 8.3675 | 4.0 | 8 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| HUVEC CHEMBL613979 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 8.21 | 7.114 | 6.1 | 10 |
| Ephrin type-A receptor 1 CHEMBL5810 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.66 | 5.4179 | 22.0 | 14 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 7.38 | 7.36 | 42.0 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | Kd | 6.9 | 6.9 | 126.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.8 | 6.0433 | 160.0 | 3 |
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | Kd | 6.56 | 6.56 | 274.0 | 1 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | Kd | 6.45 | 6.45 | 358.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | Kd | 6.43 | 6.43 | 368.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | Kd | 6.38 | 6.38 | 421.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956 | Kd | 6.33 | 6.33 | 465.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Kd | 6.25 | 6.25 | 562.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | Kd | 6.21 | 6.21 | 616.0 | 1 |
| MAP kinase-activated protein kinase 2 CHEMBL2208 | Kd | 6.17 | 6.17 | 682.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 6.15 | 6.15 | 705.0 | 1 |
| Cyclin-dependent kinase 17 CHEMBL5790 | Kd | 6.14 | 6.14 | 719.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.14 | 6.14 | 730.0 | 2 |
| Breakpoint cluster region protein CHEMBL5146 | Kd | 6.13 | 6.13 | 739.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Kd | 6.12 | 6.12 | 753.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | Kd | 6.12 | 6.12 | 767.0 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | Kd | 6.08 | 6.08 | 832.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 6.05 | 6.05 | 890.0 | 1 |
| Ephrin type-A receptor 5 CHEMBL3987 | Kd | 5.95 | 5.95 | 1123.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.78 | 4.9933 | 1670.0 | 3 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | Kd | 5.72 | 5.72 | 1911.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | Kd | 5.68 | 5.68 | 2107.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50696.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.g-1 | Mus musculus |
| CL | 59.18 | ml/hr | Rattus norvegicus |
| Cmax | 6430.97 | nM | Rattus norvegicus |
| Ka | 0.138 | /hr | Rattus norvegicus |
| MRT | 7.29 | hr | Rattus norvegicus |
| T1/2 | 5.06 | hr | Rattus norvegicus |
| Tmax | 8.07 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine