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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1287853
CHEMBL1287853
Compound Name FEDRATINIB
ChEMBL Synonyms TG101348 | TG-101348 | SAR302503 | FEDRATINIB | SAR-302503
Max Phase 3
Trade Names
Molecular Formula C27H36N6O3S

Additional synonyms for CHEMBL1287853 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C) ...
Download SMILES
Standard InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21) ...
Download InChI
Standard InChI Key JOOXLOJCABQBSG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1287853

Molecule Features

CHEMBL1287853 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Tyrosine-protein kinase JAK2 inhibitor Tyrosine-protein kinase JAK2 PubMed
Tyrosine-protein kinase receptor FLT3 inhibitor Tyrosine-protein kinase receptor FLT3 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm3ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov FEDRATINIB
The Cochrane Collaboration FEDRATINIB

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 CHEMBL1287853. 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
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL4599 Tyrosine kinase non-receptor protein 2 Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.986
CHEMBL1841 Tyrosine-protein kinase FYN Homo sapiens 0.985
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 0.915
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.881
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.838
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 0.691
CHEMBL4895 Tyrosine-protein kinase receptor UFO Homo sapiens 0.482
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.461
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.388
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.324



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL5260 Serine/threonine-protein kinase TNNI3K Homo sapiens 1.000
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.996
CHEMBL4895 Tyrosine-protein kinase receptor UFO Homo sapiens 0.995
CHEMBL1841 Tyrosine-protein kinase FYN Homo sapiens 0.991
CHEMBL2803 Tyrosine-protein kinase ZAP-70 Homo sapiens 0.991
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.988
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.976
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.964
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 0.960
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.960
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 0.941
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.862
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.843
CHEMBL5319 Epithelial discoidin domain-containing receptor 1 Homo sapiens 0.759
CHEMBL5122 Discoidin domain-containing receptor 2 Homo sapiens 0.754
CHEMBL3290 Ephrin type-B receptor 2 Homo sapiens 0.537
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.527
CHEMBL2634 Tyrosine-protein kinase CSK Homo sapiens 0.522

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
524.7 524.257 4.82 10 108.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 1 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.95 9.66 4.18 1.97 3 37 0.35

Structural Alerts

There are 2 structural alerts for CHEMBL1287853. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JOOXLOJCABQBSG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1287853



ACToR 936091-26-8
BindingDB 50332294
Brenda 19117 154590
ChEBI 91408
ChemicalBook CB12485002
DrugBank DB12500
eMolecules 31507668
EPA CompTox Dashboard DTXSID90239483
FDA SRS 6L1XP550I6
Guide to Pharmacology 5716
IBM Patent System 1644B38AA274F3D6E1CEC5C6ABE355B5
LINCS LSM-1142
MolPort MolPort-019-879-133
Nikkaji J2.685.244G
PDBe 2TA
PubChem 16722836
PubChem: Drugs of the Future 123055414
PubChem: Thomson Pharma 26676801
Selleck tg-101348
SureChEMBL SCHEMBL263741
ZINC ZINC000019862646

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