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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL514
CHEMBL514
Compound Name LOMUSTINE
ChEMBL Synonyms CCNU | Ceenu | Lomustine
Max Phase 4 (Approved)
Trade Names Ceenu
Molecular Formula C9H16ClN3O2

Additional synonyms for CHEMBL514 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCCN(N=O)C(=O)NC1CCCCC1
Standard InChI InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/ ...
Download InChI
Standard InChI Key GQYIWUVLTXOXAJ-UHFFFAOYSA-N

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed

Molecule Features

CHEMBL514 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 21 structural alerts for CHEMBL514. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL514

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 CHEMBL514. 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
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.737
CHEMBL2051 Neuraminidase Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 0.584
CHEMBL2010635 Peptide deformylase Staphylococcus aureus 0.231

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2051 Neuraminidase Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 0.243
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.231
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
233.7 233.0931 2.39 4 61.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.88 - 2.72 2.72 0 15 0.46

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01A - ALKYLATING AGENTS
L01AD - Nitrosoureas
L01AD02 - lomustine

ChemSpider ChemSpider:GQYIWUVLTXOXAJ-UHFFFAOYSA-N
DailyMed lomustine
PubChem SID: 119147 SID: 144206023 SID: 174007397 SID: 50112720
Wikipedia Lomustine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL514



ACToR 13010-47-4
Atlas lomustine
ChEBI 6520
DrugBank DB01206
eMolecules 734270
FDA SRS 7BRF0Z81KG
Guide to Pharmacology 7214
Human Metabolome Database HMDB15337
IBM Patent System 445FDA2F1E1131FD3B41C76CD5AF55A4
IBM Patents WO2009088990A1 WO2000059477A1 US20080008705 EP2247620A1 US20090182003 WO2006138238A2 US20030082681 WO2008141140A1 WO2008030448A1 US20010051736 US20050159452 US20080069878 US7259000 WO2002016389A1 US20090074768 US7279473 US20100183549 WO2009043159A1 EP1238984A1 WO2009036066A1 US20040152630 WO2005056042A2 EP1587540A2 US20100322930 US20100063585 EP1080070B1 EP1635876A2 EP1991237A2 US20090215775 US20090048157 EP0815104A1 WO1994024107A1 EP1947118B1 US20030022338 EP1317468A1 WO2000058357A1 US6200754 EP1319007B9 US7317099 US20070292419 US20070026448 EP1817285A2 EP2243834A1 US20090156619 EP1054890B1 US20100047226 WO2010023480A1 EP2170339A2 US20100022573 US7659303 US6649591 US20070129788 WO2003039341A2 US20060110782 US20090053206 US20060009475 WO2001061050A2 US20050208621 EP1603870A1 US20060009798 WO2005095387A1 US7332159 WO2003026665A1 WO2003013575A1 WO2008115694A2 EP1427722B1 EP1537146B1 US20100261758 EP2078204A2 EP2070951A1 US6518273 US20100055099 EP1877429A2 EP1563849A2 WO2003074515A1 US20090281024 WO2005009350A2 WO2001079253A1 US20090124602 EP1667743B1 US20070191405 US20070208074 US20060149033 EP2249806A2 US20100111973 US20100158902 US20100190763 US20030092102 US20080125478 WO2001043767A1 US20100297215 US7744881 US20090169613 US7786074 US6930121 EP1732898A1 EP1441733A1 WO2009019493A1 US20060178342 US20100322851
KEGG Ligand C07079
Nikkaji J3.122D
PubChem 3950
PubChem: Thomson Pharma 15121730
Selleck Lomustine(CeeNU)
SureChEMBL SCHEMBL3995
ZINC ZINC03831006

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