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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL427
CHEMBL427
Compound Name MECHLORETHAMINE
ChEMBL Synonyms HN2 HYDROCHLORIDE | CHLORMETHINE | Mustargen | MUSTINE | NITROGEN MUSTARD N-OXIDE HYDROCHLORIDE | MECHLORETHAMINE HYDROCHLORIDE | Mechlorethamine | MUSTARGEN | NITROGEN MUSTARD
Max Phase 4 (Approved)
Trade Names MUSTARGEN
Molecular Formula C5H11Cl2N

Additional synonyms for CHEMBL427 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCCl)CCCl
Standard InChI InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
Standard InChI Key HAWPXGHAZFHHAD-UHFFFAOYSA-N

Sources

  • 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


CHEMBL427

Molecule Features

CHEMBL427 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA FDA ISBN

Clinical Data

ClinicalTrials.gov MECHLORETHAMINE
The Cochrane Collaboration MECHLORETHAMINE

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 CHEMBL427. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 0.380

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 0.322

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
156.1 155.0269 1.65 4 3.24 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.4 .91 .87 0 8 0.56

Structural Alerts

There are 10 structural alerts for CHEMBL427. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01A - ALKYLATING AGENTS
L01AA - Nitrogen mustard analogues
L01AA05 - chlormethine

ChemSpider ChemSpider:HAWPXGHAZFHHAD-UHFFFAOYSA-N
DailyMed mechlorethamine hydrochloride
PubChem SID: 174007395 SID: 26747396
Wikipedia Mechlorethamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL427



ACToR 51-75-2
BindingDB 200297
Brenda 44590 104522 106537
ChEBI 28925
DrugBank DB00888
DrugCentral 1647
eMolecules 729204
EPA CompTox Dashboard DTXSID2020975
FDA SRS 50D9XSG0VR
Guide to Pharmacology 7218
Human Metabolome Database HMDB0015025
IBM Patent System 01E731B2887F36B39FCE213627F645D2 A31DCE79091E901EED1EDCF4E217F0E6
KEGG Ligand C07115
Mcule MCULE-6341452542
Nikkaji J2.305A
PharmGKB PA450336
PubChem 4033
PubChem: Thomson Pharma 14772371
SureChEMBL SCHEMBL3861
ZINC ZINC000002539484

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