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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1946170
CHEMBL1946170
Compound Name REGORAFENIB
ChEMBL Synonyms REGORAFENIB | STIVARGA | BAY 73-4506 MONOHYDRATE | BAY 73-4506
Max Phase 4 (Approved)
Trade Names STIVARGA
Molecular Formula C21H15ClF4N4O3

Additional synonyms for CHEMBL1946170 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1
Standard InChI InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12 ...
Download InChI
Standard InChI Key FNHKPVJBJVTLMP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Manually Added Drugs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1946170

Molecule Features

CHEMBL1946170 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Discoidin domain-containing receptor 2 inhibitor Discoidin domain-containing receptor 2 Expert
Fibroblast growth factor receptor 1 inhibitor Fibroblast growth factor receptor 1 Expert
Fibroblast growth factor receptor 2 inhibitor Fibroblast growth factor receptor 2 Expert
MAP kinase p38 beta inhibitor MAP kinase p38 beta Expert
Platelet-derived growth factor receptor inhibitor Platelet-derived growth factor receptor Expert
Serine/threonine-protein kinase B-raf inhibitor Serine/threonine-protein kinase B-raf Expert
Serine/threonine-protein kinase RAF inhibitor Serine/threonine-protein kinase RAF Expert
Stem cell growth factor receptor inhibitor Stem cell growth factor receptor Expert
Tyrosine-protein kinase ABL inhibitor Tyrosine-protein kinase ABL Expert
Tyrosine-protein kinase FRK inhibitor Tyrosine-protein kinase FRK Expert
Tyrosine-protein kinase TIE-2 inhibitor Tyrosine-protein kinase TIE-2 Expert
Tyrosine-protein kinase receptor RET inhibitor Tyrosine-protein kinase receptor RET Expert
Vascular endothelial growth factor receptor inhibitor Vascular endothelial growth factor receptor Expert
More...

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MELANOMAD008545EFO:0000756MELANOMA2ClinicalTrials
PANCREATIC NEOPLASMSD010190EFO:0002618PANCREATIC CARCINOMA2ClinicalTrials
BILE DUCT NEOPLASMSD001650EFO:0005540BILE DUCT CARCINOMA2ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM4ATC
ClinicalTrials
CARCINOMA, NON-SMALL-CELL LUNGD002289EFO:0003060NON-SMALL CELL LUNG CARCINOMA2ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0005842COLORECTAL CANCER3ClinicalTrials
GASTROINTESTINAL STROMAL TUMORSD046152Orphanet:44890GASTROINTESTINAL STROMAL TUMOR2ClinicalTrials
NEOPLASMSD009369EFO:0000311CANCER4ClinicalTrials
THYROID NEOPLASMSD013964EFO:0002892THYROID CARCINOMA2ClinicalTrials
CARCINOMAD002277EFO:0000313CARCINOMA2ClinicalTrials
CARCINOMA, ADENOID CYSTICD003528EFO:0000231ADENOID CYSTIC CARCINOMA2ClinicalTrials
OVARIAN NEOPLASMSD010051EFO:0001075OVARIAN CARCINOMA2ClinicalTrials
OVARIAN NEOPLASMSD010051EFO:0003893OVARIAN NEOPLASM2ClinicalTrials
CHOLANGIOCARCINOMAD018281EFO:0005221CHOLANGIOCARCINOMA2ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA3ClinicalTrials
GLIOBLASTOMAD005909EFO:0000519GLIOBLASTOMA MULTIFORME2ClinicalTrials
RECTAL NEOPLASMSD012004EFO:1000657RECTUM CANCER2ClinicalTrials
CARCINOMA, HEPATOCELLULARD006528EFO:0000182HEPATOCELLULAR CARCINOMA3ClinicalTrials
SARCOMAD012509EFO:0000691SARCOMA2ClinicalTrials

Clinical Data

ClinicalTrials.gov REGORAFENIB
The Cochrane Collaboration REGORAFENIB

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1946170. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 1.000
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 1.000
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 1.000
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 1.000
CHEMBL1075167 Homeodomain-interacting protein kinase 4 Homo sapiens 1.000
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 1.000
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 1.000
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 1.000
CHEMBL3886 Mixed lineage kinase 7 Homo sapiens 1.000
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 1.000
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 1.000
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 1.000
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.999
CHEMBL5261 Serine/threonine-protein kinase TAO1 Homo sapiens 0.998
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 0.996
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 0.992



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 1.000
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 1.000
CHEMBL2068 Ephrin type-A receptor 2 Homo sapiens 1.000
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 1.000
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 1.000
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 1.000
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 1.000
CHEMBL3886 Mixed lineage kinase 7 Homo sapiens 1.000
CHEMBL1955 Vascular endothelial growth factor receptor 3 Homo sapiens 1.000
CHEMBL4014 Tyrosine-protein kinase ABL2 Homo sapiens 1.000
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 1.000
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 1.000
CHEMBL1075167 Homeodomain-interacting protein kinase 4 Homo sapiens 1.000
CHEMBL5464 Receptor-interacting serine/threonine-protein kinase 1 Homo sapiens 1.000
CHEMBL5703 Tyrosine-protein kinase Srms Homo sapiens 1.000
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 1.000
CHEMBL4375 Serine/threonine-protein kinase SRPK1 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
482.8 482.0769 4.38 6 92.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.04 2.32 4.2 4.2 3 33 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL1946170. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XE - Protein kinase inhibitors
L01XE21 - regorafenib

ChemSpider ChemSpider:FNHKPVJBJVTLMP-UHFFFAOYSA-N
DailyMed regorafenib
PubChem SID: 137275982
Wikipedia Regorafenib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1946170



BindingDB 50363397
ChEBI 68647
DrugBank DB08896
DrugCentral 4654
eMolecules 31231676
EPA CompTox Dashboard DTXSID60226441
FDA SRS 24T2A1DOYB
Guide to Pharmacology 5891
IBM Patent System B41347BA591FF677ACF76AA8C110D338
LINCS LSM-1226
MolPort MolPort-009-679-472
Nikkaji J2.963.976K
PubChem 11167602
PubChem: Drugs of the Future 123055398
PubChem: Thomson Pharma 16247148
Selleck BAY-73-4506
SureChEMBL SCHEMBL432230
ZINC ZINC000006745272

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/FNHKPVJBJVTLMP-UHFFFAOYSA-N spacer
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