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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 | LOMUSTINE | CeeNU
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

Alternate Forms of Compound in ChEMBL


CHEMBL514

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

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
GLIOBLASTOMAD005909EFO:0000519GLIOBLASTOMA MULTIFORME3
GLIOMAD005910EFO:0000326CENTRAL NERVOUS SYSTEM CANCER1
LEUKEMIA, MYELOID, ACUTED015470EFO:0000222ACUTE MYELOID LEUKEMIA3
NEOPLASMSD009369EFO:0000616NEOPLASM4

Clinical Data

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

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
CHEMBL1741203 Scavenger receptor class B member 1 Mus musculus 0.996
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.635
CHEMBL2051 Neuraminidase Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 0.632
CHEMBL2010635 Peptide deformylase Staphylococcus aureus 0.290

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1741203 Scavenger receptor class B member 1 Mus musculus 0.801
CHEMBL3060 Glycine transporter 2 Homo sapiens 0.288
CHEMBL2051 Neuraminidase Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 0.247
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.233

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
9.53 - 2.59 2.58 0 15 0.46

Structural Alerts

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

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: 170464967 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
DrugCentral 1596
eMolecules 734270
EPA CompTox Dashboard DTXSID2023222
FDA SRS 7BRF0Z81KG
Guide to Pharmacology 7214
Human Metabolome Database HMDB15337
IBM Patent System 445FDA2F1E1131FD3B41C76CD5AF55A4
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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