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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL443613
CHEMBL443613
Compound Name TRICHLORMETHINE
ChEMBL Synonyms TRICHLORMETHINE | TRIMUSTINE
Max Phase 0
Trade Names
Molecular Formula C6H12Cl3N

Additional synonyms for CHEMBL443613 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCCN(CCCl)CCCl
Standard InChI InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2
Standard InChI Key FDAYLTPAFBGXAB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL443613

Molecule Features

CHEMBL443613 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

ClinicalTrials.gov TRICHLORMETHINE
The Cochrane Collaboration TRICHLORMETHINE

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 CHEMBL443613. 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
CHEMBL1800 Corticotropin releasing factor receptor 1 Homo sapiens 0.863
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.299

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1800 Corticotropin releasing factor receptor 1 Homo sapiens 0.782
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
204.5 203.0035 2.32 6 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
- 5.05 1.31 1.3 0 10 0.6

Structural Alerts

There are 10 structural alerts for CHEMBL443613. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FDAYLTPAFBGXAB-UHFFFAOYSA-N
PubChem SID: 144206749 SID: 170466083
Wikipedia HN3_(nitrogen_mustard)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL443613



ACToR 555-77-1
eMolecules 1883576
EPA CompTox Dashboard DTXSID7048744
FDA SRS 66WBM7N0NM
IBM Patent System A137B915EA0AC0A72F38D224D8C390DD 3B45CC5DE09D47A94DAA223DE7A9A9C9
Nikkaji J1.620I
PubChem 5561
PubChem: Thomson Pharma 15067714
SureChEMBL SCHEMBL8224
ZINC ZINC000038139367

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