Detailed information for compound 1038121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.834 | Formula: C17H14ClF6N5OS
  • H donors: 2 H acceptors: 3 LogP: 3.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1cccc(c1)C(F)(F)F.Cl
  • InChi: 1S/C17H13F6N5OS.ClH/c18-16(19,20)10-3-1-2-9(6-10)12-8-30-15(27-12)28-13(17(21,22)23)11(7-26-28)14(29)25-5-4-24;/h1-3,6-8H,4-5,24H2,(H,25,29);1H
  • InChiKey: FWLPVALVBUYPPT-UHFFFAOYSA-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 integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
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
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0453 0.07
Loa Loa (eye worm) hypothetical protein 0.004 0.0407 0.0407
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1484 0.2369
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1484 0.2369
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0453 0.5
Schistosoma mansoni inositol monophosphatase 0.0041 0.0453 0.07
Schistosoma mansoni integrin alpha 0.0185 0.6084 0.9822
Echinococcus multilocularis integrin alpha ps 0.0083 0.2095 0.3359
Loa Loa (eye worm) hypothetical protein 0.0038 0.0329 0.0329
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1484 1
Echinococcus granulosus integrin alpha ps 0.0083 0.2095 0.3359
Schistosoma mansoni hypothetical protein 0.0187 0.6194 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.4323 0.7095
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0453 0.5
Onchocerca volvulus 0.003 0.0021 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.1484 0.2369
Echinococcus granulosus integrin alpha 3 0.0142 0.4396 0.7087
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0453 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0453 0.5
Echinococcus granulosus integrin alpha ps 0.004 0.0407 0.0625
Brugia malayi Inositol-1 0.0041 0.0453 0.0712
Schistosoma mansoni integrin alpha-ps 0.0043 0.0541 0.0842
Schistosoma mansoni hypothetical protein 0.004 0.0407 0.0625
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1013 0.1013
Schistosoma mansoni integrin alpha-ps 0.0083 0.2095 0.3359
Loa Loa (eye worm) hypothetical protein 0.003 0.0021 0.0021
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.1484 1
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.1484 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0286 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1013 0.1635
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1484 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2842 0.2842
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0453 0.5
Echinococcus multilocularis integrin alpha ps 0.0083 0.2095 0.3359
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0453 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0329 0.0508
Loa Loa (eye worm) inositol-1 0.0041 0.0453 0.0453
Echinococcus multilocularis integrin alpha 3 0.0142 0.4396 0.7087
Onchocerca volvulus 0.003 0.0021 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.1484 0.2369
Loa Loa (eye worm) hypothetical protein 0.014 0.4323 0.4323
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1484 1
Echinococcus multilocularis integrin alpha ps 0.004 0.0407 0.0625
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.6084 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1013 0.1635
Loa Loa (eye worm) hypothetical protein 0.0043 0.0541 0.0541
Loa Loa (eye worm) hypothetical protein 0.0055 0.1013 0.1013
Echinococcus multilocularis geminin 0.0187 0.6194 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0453 0.5
Echinococcus granulosus geminin 0.0187 0.6194 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0453 0.5
Loa Loa (eye worm) intermediate filament protein 0.003 0.0021 0.0021
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0453 0.07
Schistosoma mansoni hypothetical protein 0.0187 0.6194 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.1484 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.453 0.453
Schistosoma mansoni inositol monophosphatase 0.0041 0.0453 0.07
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0021 0.0021
Schistosoma mansoni hypothetical protein 0.0038 0.0329 0.0499

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.2 uM Inhibition of thrombin-induced platelet aggregation at 50 uM ChEMBL. 7837237
Inhibition (binding) = 44 % Inhibition of [125I]-fibrinogen binding to human Fibrinogen Receptor at 50 uM ChEMBL. 7837237

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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