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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL536971
CHEMBL536971
Compound Name L-EFLORNITHINE HYDROCHLORIDE
ChEMBL Synonyms DL-alpha-Difluoromethylornithine hydrochloride | Eflornithine HCl | Eflornithine Hydrocloride
Max Phase 0
Trade Names
Molecular Formula C6H13ClF2N2O2

Additional synonyms for CHEMBL536971 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL536971

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 CHEMBL536971. 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 CHEMBL536971. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKDGNNYJFSHYKD-UHFFFAOYSA-N
PubChem SID: 11532866 SID: 144204775 SID: 170465007 SID: 50106206 SID: 56320809

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL536971



ACToR 96020-91-6
eMolecules 537092
EPA CompTox Dashboard DTXSID4045765
MolPort MolPort-003-940-991
PubChem 74764341 57004
PubChem: Thomson Pharma 15195900
SureChEMBL SCHEMBL3022583

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