ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL167731
CHEMBL167731
Compound Name PIXANTRONE
ChEMBL Synonyms Pixantrone | Pixantrone Dimaleate | BBR-2778
Max Phase 0
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

Molecule Features

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

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

Alternate Forms of Compound in ChEMBL


CHEMBL167731

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 0.979
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.616
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.598
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.587
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.387
CHEMBL3032 Protein kinase N2 Homo sapiens 0.379
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.370
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.336
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.329
CHEMBL5818 Serine/threonine-protein kinase PRKX Homo sapiens 0.312
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 0.271
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.268



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.961
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.874
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.815
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.771
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.682
CHEMBL3836 LIM domain kinase 1 Homo sapiens 0.671
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.642
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.638
CHEMBL3032 Protein kinase N2 Homo sapiens 0.585
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.581
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.543
CHEMBL6166 Mitogen-activated protein kinase kinase kinase kinase 4 Homo sapiens 0.524
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.515
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 0.500
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.483
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.475
CHEMBL4501 Ribosomal protein S6 kinase 1 Homo sapiens 0.471
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.470
CHEMBL4525 Serine/threonine-protein kinase 17A Homo sapiens 0.390
CHEMBL5518 Misshapen-like kinase 1 Homo sapiens 0.313

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

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
Wikipedia Pixantrone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL167731



ACToR 144510-96-3
eMolecules 36557641
FDA SRS F5SXN2KNMR
Guide to Pharmacology 7544
IBM Patent System 6E41D5E2267BB728D91C4D7B7A317070
IBM Patents US20050222163 US20100160309 US20100160327 US20090036449 EP1617848A2 US20080146560 US20080028992 US20070196421 US20080125430 EP1985286A1 US20100113615 US20100234435 EP1682178B8 US20100305126 US20100041681 US20080255221 WO2008100995A1 US20100081830 WO2010094405A1 WO2010149257A1 WO2007113648A2 US7550478 US20090099246 US20100317661 EP2141995A1 WO2009049109A1 WO2006081431A2 US20100233733 EP1682180B1 US20090169628 WO2010006232A1 US7696224 EP2258700A1 WO2005111023A1 US7557251 US7537762 US7589118 WO2010107487A2 EP2063887A2 US20050181385 US20040116407 US20100221262 EP2212332A1 WO2010008895A2 US20100173013 WO2007006308A1 US20100187728 EP2231664A1 WO2010048131A1 EP1684805A2 US20100273796 US20080234266 US7750151 EP2195298A1 US20090202574 EP1651211A2 WO2009046842A2 US20100162419 WO2005044855A2 WO2008053319A1 US20080227847 US7528139 WO2010012345A1 EP2152076A1 US20070099910 WO2009017795A1 US20080008708 WO2006061712A2 US20080199459 WO2009103784A1 EP2200932A1 WO2007023382A2 US20100221261 US7553854 US20080014207 US20080057070 WO1995026189A1 US20090010878 US20090298855 US20100222341 EP2149585A1 US20070237818 WO2010127193A1 US20090306225 US20100111857 US20070203167 US20100111845 WO2009016460A2 WO2007067781A3 US20100286142 US20100234354 WO2010104945A1 US7709467 US20090209566 WO2010151746A2 US20100228234 WO2008079030A1 US7632833 US20070128245 US20100305118
MolPort MolPort-009-199-505
Nikkaji J580.321G
PubChem 134019
PubChem: Thomson Pharma 14801640
SureChEMBL SCHEMBL7825

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