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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL29609
CHEMBL29609
Compound Name PLECONARIL
ChEMBL Synonyms WIN 63843 | PLECONARIL | VP 63843
Max Phase 2
Trade Names
Molecular Formula C18H18F3N3O3

Additional synonyms for CHEMBL29609 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
Standard InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20) ...
Download InChI
Standard InChI Key KQOXLKOJHVFTRN-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL29609

Molecule Features

CHEMBL29609 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SEPSISD018805EFO:0001420SEPSIS2ClinicalTrials
VIRUS DISEASESD014777EFO:0000763VIRAL DISEASE4ATC

Clinical Data

ClinicalTrials.gov PLECONARIL
The Cochrane Collaboration PLECONARIL

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 CHEMBL29609. 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
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 1.000
CHEMBL3524 Histone deacetylase 4 Homo sapiens 1.000
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.999
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.989
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.803
CHEMBL240 HERG Homo sapiens 0.204



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 1.000
CHEMBL3524 Histone deacetylase 4 Homo sapiens 1.000
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 1.000
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.998
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.963
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.863

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
381.4 381.13 4.49 7 74.18 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.99 3.99 3 27 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL29609. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AX - Other antivirals
J05AX06 - pleconaril

ChemSpider ChemSpider:KQOXLKOJHVFTRN-UHFFFAOYSA-N
PubChem SID: 170466405
Wikipedia Pleconaril

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL29609



ACToR 153168-05-9
BindingDB 50111469
DrugBank DB05105
DrugCentral 4690
EPA CompTox Dashboard DTXSID8057649
FDA SRS 9H4570Q89D
IBM Patent System 8F2E93E5EEB083493F3002F96DDA3C4E
MolPort MolPort-006-170-058
Nikkaji J642.592E
PDBe W11
PubChem 1684
PubChem: Drugs of the Future 12014826
PubChem: Thomson Pharma 14755914
SureChEMBL SCHEMBL49383
ZINC ZINC000001537619

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