ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL550348
CHEMBL550348
Compound Name DEFERASIROX
ChEMBL Synonyms Deferasirox | Exjade | ICL670A
Max Phase 4 (Approved)
Trade Names Exjade
Molecular Formula C21H15N3O4

Additional synonyms for CHEMBL550348 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
Standard InChI InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8 ...
Download InChI
Standard InChI Key BOFQWVMAQOTZIW-UHFFFAOYSA-N

Mechanism of Action

Mechanism of Action ChEMBL Target References
Iron chelating agent Iron DailyMed

Molecule Features

CHEMBL550348 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL550348

Alternate Forms of Compound in ChEMBL


CHEMBL550348

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 CHEMBL550348. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.923
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.621
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.577
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.517
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.481
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.447
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.374
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.290



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.942
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.828
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.810
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.801
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.721
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.703
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.677
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.656
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.536
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.505
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.418
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.346
CHEMBL2392 DNA polymerase beta Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
373.4 373.1063 4.06 4 108.47 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.54 .35 5.15 1.72 4 28 0.5

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AC - Iron chelating agents
V03AC03 - deferasirox

ChemSpider ChemSpider:BOFQWVMAQOTZIW-UHFFFAOYSA-N
DailyMed deferasirox
PubChem SID: 144206479 SID: 170464723 SID: 50126305
Wikipedia Deferasirox

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL550348



ACToR 201530-41-8
ChEBI 49005
DrugBank DB01609
eMolecules 10606743
FDA SRS V8G4MOF2V9
Human Metabolome Database HMDB15547
IBM Patent System E302DB58564C9D51D53CECF253CFF47F
MolPort MolPort-006-392-553
Nikkaji J1.213.542D
PubChem: Drugs of the Future 12015358
PubChem: Thomson Pharma 14853198
Selleck Deferasirox(Exjade)
SureChEMBL SCHEMBL61756

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