Detailed information for compound 227184

Basic information

Technical information
  • TDR Targets ID: 227184
  • Name: 6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)ph enyl]methylidene]amino]oxyhexanoic acid
  • MW: 381.349 | Formula: C18H18F3N3O3
  • H donors: 1 H acceptors: 4 LogP: 3.91 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCCO/N=C(\c1cccc(c1)C(F)(F)F)/c1ccncn1
  • InChi: 1S/C18H18F3N3O3/c19-18(20,21)14-6-4-5-13(11-14)17(15-8-9-22-12-23-15)24-27-10-3-1-2-7-16(25)26/h4-6,8-9,11-12H,1-3,7,10H2,(H,25,26)/b24-17+
  • InChiKey: JPHMJRKUPXGSTF-JJIBRWJFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylene]amino]oxyhexanoic acid
  • 6-[(E)-[4-pyrimidinyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxyhexanoic acid
  • 6-[(E)-[4-pyrimidyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxyhexanoic acid
  • 6-[[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
  • 6-[[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylene]amino]oxyhexanoic acid
  • 6-[[4-pyrimidinyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxyhexanoic acid

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
Brugia malayi nuclear hormone receptor 0.0733 0.8885 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0438 0.1115 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0438 0.1115 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0733 0.8885 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0396 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 25 uM Inhibition of collagen-induced platelet aggregation in human platelet rich plasma ChEMBL. 8831771
EC50 (functional) = 25 uM Inhibition of collagen-induced platelet aggregation in human platelet rich plasma ChEMBL. 8831771
IC50 (functional) = 1.1 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 (functional) = 1.1 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
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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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