ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106479
CHEMBL2106479
Compound Name ZAFULEPTINE
ChEMBL Synonyms ZAFULEPTINE
Max Phase 0
Trade Names
Molecular Formula C17H26FNO2

Additional synonyms for CHEMBL2106479 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(CCCCCC(=O)O)NCc1ccc(F)cc1
Standard InChI InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8 ...
Download InChI
Standard InChI Key YZYKBQUWMPUVEN-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106479

Molecule Features

CHEMBL2106479 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ZAFULEPTINE
The Cochrane Collaboration ZAFULEPTINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106479. 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
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.999
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.997
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.982
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.971
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.960
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.875
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.725
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.551
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.516
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.492
CHEMBL5522 Transient receptor potential cation channel subfamily V member 3 Homo sapiens 0.482
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.328
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.250



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.998
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.993
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.984
CHEMBL402 HMG-CoA reductase Homo sapiens 0.979
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.895
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.727
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.560
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.548
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.484
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.433
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.375
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.271
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.221
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
295.4 295.1948 3.98 10 49.33 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.75 10.06 3.75 1.25 1 21 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL2106479. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YZYKBQUWMPUVEN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106479



ACToR 59209-97-1
IBM Patent System F661DD8A511B396B3412AC4EF435008B
Nikkaji J325.954D
PubChem 68789
PubChem: Thomson Pharma 15345463
SureChEMBL SCHEMBL2110004

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