Detailed information for compound 431029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.303 | Formula: C19H11F4N3O2
  • H donors: 2 H acceptors: 3 LogP: 3.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)NC(=O)c1ccc(cn1)C(=O)Nc1cc(F)ccc1F)F
  • InChi: 1S/C19H11F4N3O2/c20-11-2-4-13(22)16(7-11)25-18(27)10-1-6-15(24-9-10)19(28)26-17-8-12(21)3-5-14(17)23/h1-9H,(H,25,27)(H,26,28)
  • InChiKey: UUYAXWXFJINPNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.005 0.8073 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Schistosoma mansoni cpg binding protein 0.0031 0.4678 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.5326 0.616
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.8073 1
Schistosoma mansoni cpg binding protein 0.0029 0.4393 0.4331
Schistosoma mansoni hypothetical protein 0.0034 0.5326 0.5275
Loa Loa (eye worm) hypothetical protein 0.0016 0.2139 0.1681
Schistosoma mansoni cpg binding protein 0.0031 0.4678 0.4619
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.2139 0.372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Echinococcus granulosus GPCR family 2 0.0016 0.2139 0.372
Schistosoma mansoni hypothetical protein 0.0016 0.2139 0.2052
Schistosoma mansoni hypothetical protein 0.0016 0.2139 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0754
Echinococcus multilocularis GPCR, family 2 0.0016 0.2139 0.372
Onchocerca volvulus 0.0029 0.4393 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.5326 0.615
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.2139 0.1704
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.2139 0.1704
Schistosoma mansoni hypothetical protein 0.0016 0.2139 0.2052
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.2139 0.372
Schistosoma mansoni hypothetical protein 0.0016 0.2139 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus multilocularis cpg binding protein 0.0031 0.4678 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.8073 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.2139 0.372
Trichomonas vaginalis helicase, putative 0.0007 0.0525 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0754
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.2139 0.1681
Echinococcus granulosus cpg binding protein 0.0031 0.4678 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.8073 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.8867 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.4393 0.4842
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0531
Brugia malayi CXXC zinc finger family protein 0.0029 0.4393 0.4856
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.2139 0.372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor positive MCF7 cells after 72 hrs ChEMBL. 17656092
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor negative SKBr3 cells over-expressing Her2 after 72 hrs ChEMBL. 17656092
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor positive MCF7 cells after 72 hrs ChEMBL. 17656092
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor negative SKBr3 cells over-expressing Her2 after 72 hrs ChEMBL. 17656092

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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