ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39664
CHEMBL39664
Compound Name SELFOTEL
ChEMBL Synonyms GNF-Pf-157 | SELFOTEL | CGS-19755 | CGS 19755
Max Phase 0
Trade Names
Molecular Formula C7H14NO5P

Additional synonyms for CHEMBL39664 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
Standard InChI InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6, ...
Download InChI
Standard InChI Key LPMRCCNDNGONCD-RITPCOANSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL39664

Molecule Features

CHEMBL39664 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov SELFOTEL
The Cochrane Collaboration SELFOTEL

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 CHEMBL39664. 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
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.932
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.907
CHEMBL4653 Dipeptidyl peptidase IV Rattus norvegicus 0.898
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.795
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.515
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.493
CHEMBL3369 Neprilysin Rattus norvegicus 0.447
CHEMBL3377 Neuraminidase Influenza B virus (strain B/Lee/1940) 0.391
CHEMBL1907 Aminopeptidase N Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.982
CHEMBL1907 Aminopeptidase N Homo sapiens 0.898
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.800
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.760
CHEMBL4653 Dipeptidyl peptidase IV Rattus norvegicus 0.671
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.611
CHEMBL3369 Neprilysin Rattus norvegicus 0.565
CHEMBL1944 Neprilysin Homo sapiens 0.468
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.349
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.224

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
223.2 223.061 -3.52 3 116.67 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.22 13.2 -1.05 -4.67 0 14 0.37

Structural Alerts

There are 3 structural alerts for CHEMBL39664. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LPMRCCNDNGONCD-RITPCOANSA-N
PubChem SID: 144204496
Wikipedia Selfotel

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39664



ACToR 110347-85-8
BindingDB 50004927
ChEBI 34973
EPA CompTox Dashboard DTXSID5045675
FDA SRS N0905W44Y3
Guide to Pharmacology 4155
IBM Patent System 3DE93E64B9AFE7BEE2CB6C7603BA7835
KEGG Ligand C13735
Nikkaji J260.511B
PubChem 68736
SureChEMBL SCHEMBL120234
ZINC ZINC000004217444

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