Detailed information for compound 1683870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.322 | Formula: C17H16F3N3O3
  • H donors: 1 H acceptors: 4 LogP: 3.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCO/N=C(\c1cccc(c1)C(F)(F)F)/c1ccncn1
  • InChi: 1S/C17H16F3N3O3/c18-17(19,20)13-5-3-4-12(10-13)16(14-7-8-21-11-22-14)23-26-9-2-1-6-15(24)25/h3-5,7-8,10-11H,1-2,6,9H2,(H,24,25)/b23-16+
  • InChiKey: GIMOAGBJOBZXRF-XQNSMLJCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL References
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0084 0.5 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0084 0.5 0.5
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0084 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.5 0.5
Brugia malayi Fibulin-1 precursor 0.0084 0.5 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0084 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.5 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0084 0.5 0.5
Echinococcus multilocularis laminin 0.0084 0.5 0.5
Echinococcus granulosus laminin 0.0084 0.5 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0084 0.5 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0084 0.5 0.5
Echinococcus granulosus Tolloid protein 1 0.0084 0.5 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0084 0.5 0.5
Onchocerca volvulus Arrow homolog 0.0084 0.5 0.5
Echinococcus multilocularis fibrillin 1 0.0084 0.5 0.5
Echinococcus multilocularis Tolloid protein 1 0.0084 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.5 0.5
Schistosoma mansoni egf-like domain protein 0.0084 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 19 uM Inhibition of collagen-induced platelet aggregation in human platelet rich plasma ChEMBL. 8831771
IC50 (functional) = 1.4 uM TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets ChEMBL. 8831771
IC50 (binding) > 10 uM TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]-arachidonic acid ChEMBL. 8831771

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8831771

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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