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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL830
CHEMBL830
Compound Name EFLORNITHINE
ChEMBL Synonyms DL-alpha-Difluoromethylornithine hydrochloride | VANIQA | MDL-71782A | DIFLUROMETHYLORNITHINE | MDL 71,782 A | DFMO HCL | ORNIDYL | EFLORNITHINE HYDROCHLORIDE | EFLORNITHINE | Eflornithine HCl | Vaniqa | Ornidyl | Eflornithine Hydrocloride
Max Phase 4 (Approved)
Trade Names VANIQA | ORNIDYL
Molecular Formula C6H12F2N2O2

Additional synonyms for CHEMBL830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCC(N)(C(F)F)C(=O)O
Standard InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-1 ...
Download InChI
Standard InChI Key VLCYCQAOQCDTCN-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • MMV Pathogen Box
  • 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


CHEMBL830

Molecule Features

CHEMBL830 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Ornithine decarboxylase inhibitor Ornithine decarboxylase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SKIN NEOPLASMSD012878EFO:0004198SKIN NEOPLASM2ClinicalTrials

Clinical Data

ClinicalTrials.gov EFLORNITHINE
The Cochrane Collaboration EFLORNITHINE

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 CHEMBL830. 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
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.711
CHEMBL3976 Dipeptidyl peptidase II Homo sapiens 0.489
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.376
CHEMBL3813 Dipeptidyl peptidase IV Sus scrofa 0.201

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.909
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.404
CHEMBL3813 Dipeptidyl peptidase IV Sus scrofa 0.393
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.277
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.248
CHEMBL3976 Dipeptidyl peptidase II Homo sapiens 0.248
CHEMBL228 Serotonin transporter Homo sapiens 0.216
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
182.2 182.0867 -3.22 5 89.34 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.22 10.45 .09 -2.46 0 12 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL830. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01C - AGENTS AGAINST LEISHMANIASIS AND TRYPANOSOMIASIS
P01CX - Other agents against leishmaniasis and trypanosomiasis
P01CX03 - eflornithine

D - DERMATOLOGICALS
D11 - OTHER DERMATOLOGICAL PREPARATIONS
D11A - OTHER DERMATOLOGICAL PREPARATIONS
D11AX - Other dermatologicals
D11AX16 - eflornithine

ChemSpider ChemSpider:VLCYCQAOQCDTCN-UHFFFAOYSA-N
DailyMed eflornithine hydrochloride
PubChem SID: 174006789 SID: 575150 SID: 90341137
Wikipedia Eflornithine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL830



ACToR 70052-12-9 67037-37-0
BindingDB 50028197
Brenda 3677 13680 156333 1672 160279 118312
ChEBI 41948
DrugBank DB06243
DrugCentral 990
eMolecules 32452415
EPA CompTox Dashboard DTXSID3020467
Guide to Pharmacology 5176
IBM Patent System 97B46CF1D9E5F65AF6B2495D2378680C
KEGG Ligand C07997
LINCS LSM-45424
Mcule MCULE-9516392560
Nikkaji J65.668B
PubChem 3009
PubChem: Thomson Pharma 15195195
SureChEMBL SCHEMBL26327

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