Detailed information for compound 1982182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.4 | Formula: C21H19FN4O2
  • H donors: 2 H acceptors: 4 LogP: 2.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CCN(C1)C(=O)c1ccccc1c1ccc(c(c1)F)c1cnc(nc1)N
  • InChi: 1S/C21H19FN4O2/c22-19-9-13(5-6-17(19)14-10-24-21(23)25-11-14)16-3-1-2-4-18(16)20(28)26-8-7-15(27)12-26/h1-6,9-11,15,27H,7-8,12H2,(H2,23,24,25)/t15-/m0/s1
  • InChiKey: OOTFKMSHEUFPGZ-HNNXBMFYSA-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 arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL No 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
Brugia malayi hypothetical protein 0.001 0.009 0.0817
Trypanosoma brucei PAB1-binding protein , putative 0.0016 0.0172 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0006 0.0021 0.0186
Plasmodium falciparum ataxin-2 like protein, putative 0.0016 0.0172 0.5
Echinococcus granulosus ankyrin repeat protein 0.0186 0.2616 0.2616
Echinococcus multilocularis smad 0.0006 0.0021 0.0021
Brugia malayi Smad1 0.0006 0.0021 0.0186
Brugia malayi hypothetical protein 0.0016 0.0172 0.1558
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.1885 0.1885
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.1885 0.1868
Trypanosoma cruzi PAB1-binding protein , putative 0.0016 0.0172 0.5
Entamoeba histolytica hypothetical protein 0.007 0.0945 0.5
Toxoplasma gondii MAPEG family protein 0.0135 0.1885 1
Brugia malayi MH2 domain containing protein 0.0006 0.0021 0.0186
Entamoeba histolytica hypothetical protein 0.007 0.0945 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0006 0.0021 0.0021
Trypanosoma cruzi PAB1-binding protein , putative 0.0016 0.0172 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0007 0.0045 0.0045
Loa Loa (eye worm) MH2 domain-containing protein 0.0006 0.0021 0.0186
Echinococcus multilocularis transient receptor potential cation channel 0.019 0.2674 0.2674
Schistosoma mansoni hypothetical protein 0.0699 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0596 0.8514 0.8514
Loa Loa (eye worm) transcription factor SMAD2 0.0081 0.1103 1
Schistosoma mansoni hypothetical protein 0.0007 0.0045 0.0024
Echinococcus multilocularis ankyrin repeat protein 0.0186 0.2616 0.2616
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0006 0.0021 0.0021
Entamoeba histolytica hypothetical protein 0.007 0.0945 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0016 0.0172 0.5
Loa Loa (eye worm) Smad1 0.0006 0.0021 0.0186
Echinococcus granulosus Smad4 0.0006 0.0021 0.0021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.0945 0.0945
Brugia malayi hypothetical protein 0.007 0.0945 0.8571
Schistosoma mansoni transcription factor LCR-F1 0.007 0.0945 0.0926
Echinococcus granulosus mothers against decapentaplegic 5 0.0006 0.0021 0.0021
Loa Loa (eye worm) MH2 domain-containing protein 0.0081 0.1103 1
Echinococcus granulosus smad 0.0006 0.0021 0.0021
Plasmodium falciparum ataxin-2 like protein, putative 0.0016 0.0172 0.5
Brugia malayi MH1 domain containing protein 0.0006 0.0021 0.0186
Brugia malayi MH1 domain containing protein 0.0006 0.0021 0.0186
Echinococcus multilocularis Smad4 0.0006 0.0021 0.0021
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0186 0.2616 0.26
Echinococcus granulosus TGF beta signal transducer SmadC 0.0006 0.0021 0.0021
Brugia malayi MH2 domain containing protein 0.0081 0.1103 1
Leishmania major hypothetical protein, conserved 0.0016 0.0172 0.5
Echinococcus granulosus transient receptor potential cation channel 0.019 0.267 0.267
Brugia malayi MH2 domain containing protein 0.0006 0.0021 0.0186
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0007 0.0045 0.0045
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.1885 0.1885
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.0945 0.0945
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.1885 0.1868
Schistosoma mansoni hypothetical protein 0.0699 1 1
Echinococcus multilocularis geminin 0.0699 1 1
Schistosoma mansoni hypothetical protein 0.007 0.0945 0.0926
Loa Loa (eye worm) hypothetical protein 0.0016 0.0172 0.1558
Entamoeba histolytica hypothetical protein 0.007 0.0945 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM BindingDB_Patents: Homogeneous Time Resolved Fluorescence Assay. The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. ChEMBL. No reference

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

No literature references available for this target.

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