Detailed information for compound 1691215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.433 | Formula: C25H32IN
  • H donors: 0 H acceptors: 0 LogP: 6.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[N+](Cc1cccc(c1)c1ccccc1)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C.[I-]
  • InChi: 1S/C25H32N.HI/c1-25(2)23-14-13-22(24(25)16-23)18-26(3,4)17-19-9-8-12-21(15-19)20-10-6-5-7-11-20;/h5-13,15,23-24H,14,16-18H2,1-4H3;1H/q+1;/p-1/t23-,24-;/m0./s1
  • InChiKey: MZYVKXGFJXOCJV-UKOKCHKQSA-M  


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 chemokine (C-X-C motif) receptor 3 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cardiolipin synthetase, putative 0.0109 0.2246 0.5
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0204 0.5848 0.7225
Chlamydia trachomatis phospholipase D superfamily protein 0.005 0 0.5
Onchocerca volvulus Putative phospholipase D 0.0059 0.034 0.5
Loa Loa (eye worm) phospholipase D 0.0059 0.034 0.042
Loa Loa (eye worm) hypothetical protein 0.0059 0.034 0.042
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0109 0.2246 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.8094 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.005 0 0.5
Chlamydia trachomatis phospholipase D superfamily protein 0.005 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.005 0 0.5
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0059 0.034 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.8094 1
Schistosoma mansoni phospholipase D 0.0313 1 1
Brugia malayi Phospholipase D. Active site motif family protein 0.0109 0.2246 0.2246
Echinococcus granulosus phospholipase D1 0.0313 1 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.005 0 0.5
Echinococcus multilocularis phospholipase D 0.0276 0.8611 0.8562
Entamoeba histolytica phospholipase D, putative 0.0313 1 1
Trypanosoma brucei cardiolipin synthetase, putative 0.0109 0.2246 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.5848 0.7225
Entamoeba histolytica phospholipase D, putative 0.0313 1 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.005 0 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0059 0.034 0.034
Echinococcus multilocularis phospholipase D1 0.0313 1 1
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.005 0 0.5
Trypanosoma brucei cardiolipin synthetase 0.0109 0.2246 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0109 0.2246 0.5
Plasmodium vivax cardiolipin synthetase, putative 0.005 0 0.5
Echinococcus granulosus phospholipase D 0.0276 0.8611 0.8562
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.005 0 0.5
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.5 Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells ChEMBL. 21570852

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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