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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL167731
CHEMBL167731
Compound Name PIXANTRONE
ChEMBL Synonyms BBR 2778 | PIXANTRONE DIMALEATE | PIXANTRONE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C17H19N5O2

Additional synonyms for CHEMBL167731 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCNc1ccc(NCCN)c2C(=O)c3cnccc3C(=O)c12
Standard InChI InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12) ...
Download InChI
Standard InChI Key PEZPMAYDXJQYRV-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL167731

Molecule Features

CHEMBL167731 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA cross-linking agent DNA PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov PIXANTRONE
The Cochrane Collaboration PIXANTRONE

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 CHEMBL167731. 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
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.897
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.629
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.402
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.372
CHEMBL3032 Protein kinase N2 Homo sapiens 0.339
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.271



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.907
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.871
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.803
CHEMBL3836 LIM domain kinase 1 Homo sapiens 0.679
CHEMBL3032 Protein kinase N2 Homo sapiens 0.512
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.419
CHEMBL5407 Serine/threonine-protein kinase PIM3 Homo sapiens 0.355
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.318
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.291
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.265
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.230

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
325.4 325.1539 -0.38 6 123.13 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.34 1.15 -2.17 2 24 0.57

Structural Alerts

There are 5 structural alerts for CHEMBL167731. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01D - CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
L01DB - Anthracyclines and related substances
L01DB11 - pixantrone

ChemSpider ChemSpider:PEZPMAYDXJQYRV-UHFFFAOYSA-N
PubChem SID: 225144373
Wikipedia Pixantrone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL167731



ACToR 144510-96-3
ChEBI 135945
DrugBank DB06193
DrugCentral 4330
eMolecules 36557641
EPA CompTox Dashboard DTXSID10162744
FDA SRS F5SXN2KNMR
Guide to Pharmacology 7544
IBM Patent System 6E41D5E2267BB728D91C4D7B7A317070
Nikkaji J580.321G
PubChem 134019
PubChem: Thomson Pharma 14801640
SureChEMBL SCHEMBL7825
ZINC ZINC000001535903

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