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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

Sources

  • British National Formulary
  • 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


CHEMBL550348

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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Iron chelating agent Iron DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BETA-THALASSEMIAD017086Orphanet:231214BETA-THALASSEMIA MAJOR3ClinicalTrials
BETA-THALASSEMIAD017086Orphanet:848BETA-THALASSEMIA3ClinicalTrials
ANEMIAD000740EFO:0004272ANEMIA2ClinicalTrials
MYELODYSPLASTIC SYNDROMESD009190EFO:0000198MYELODYSPLASTIC SYNDROME4ClinicalTrials
NON-ALCOHOLIC FATTY LIVER DISEASED065626EFO:0003095NON-ALCOHOLIC FATTY LIVER DISEASE1ClinicalTrials
BETA-THALASSEMIAD017086Orphanet:231222BETA-THALASSEMIA INTERMEDIA3ClinicalTrials
PORPHYRIA CUTANEA TARDAD017119Orphanet:101330PORPHYRIA CUTANEA TARDA3ClinicalTrials
LIVER DISEASESD008107EFO:0001421LIVER DISEASE1ClinicalTrials

Clinical Data

ClinicalTrials.gov DEFERASIROX
The Cochrane Collaboration DEFERASIROX

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
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.999
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.929
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.682
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.555
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.486
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.485
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.429
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.342
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.208



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.979
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.957
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.842
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.823
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.799
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.788
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.784
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.762
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.751
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.729
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.570
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.487
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.484
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.452
CHEMBL2392 DNA polymerase beta Homo sapiens 0.267
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.253
CHEMBL5514 Huntingtin Homo sapiens 0.240
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.216
CHEMBL3402 Alkaline phosphatase placental-like Homo sapiens 0.203
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.200

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

Structural Alerts

There are no structural alerts for CHEMBL550348

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
BindingDB 50088376
ChEBI 49005
DrugBank DB01609
DrugCentral 3128
eMolecules 10606743
EPA CompTox Dashboard DTXSID1048596
FDA SRS V8G4MOF2V9
Human Metabolome Database HMDB0015547
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
ZINC ZINC000001481815

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