Detailed information for compound 1093388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.167 | Formula: C17H10BrF2NO3
  • H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)F)Cn1cc(C(=O)O)c(=O)c2c1cccc2F
  • InChi: 1S/C17H10BrF2NO3/c18-10-5-4-9(13(20)6-10)7-21-8-11(17(23)24)16(22)15-12(19)2-1-3-14(15)21/h1-6,8H,7H2,(H,23,24)
  • InChiKey: WVRCBQOWJINOAH-UHFFFAOYSA-N  

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
Echinococcus granulosus serine protease inhibitor 0.0079 0.0562 0.2668
Echinococcus multilocularis Aminotransferase class III 0.0128 0.1123 1
Brugia malayi serpin (BmSERPIN) 0.0079 0.0562 0.5007
Plasmodium vivax ornithine aminotransferase, putative 0.0128 0.1123 1
Loa Loa (eye worm) serpin 0.0079 0.0562 0.796
Brugia malayi serpin 0.0079 0.0562 0.5007
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0128 0.1123 1
Schistosoma mansoni serine protease inhibitors serpins 0.0079 0.0562 0.2668
Loa Loa (eye worm) hypothetical protein 0.0092 0.0707 1
Echinococcus multilocularis serine protease inhibitor 0.0079 0.0562 0.2668
Brugia malayi hypothetical protein 0.0079 0.0562 0.5007
Brugia malayi serpin precursor 0.0079 0.0562 0.5007
Toxoplasma gondii serpin (serine proteinase inhibitor) superfamily protein 0.0079 0.0562 0.4817
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0061 0.0358 0.319
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.09 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Brugia malayi hypothetical protein 0.0092 0.0707 0.6291
Brugia malayi serpin 0.0079 0.0562 0.5007
Brugia malayi serpin 0.0079 0.0562 0.5007
Brugia malayi BmSERPIN 0.0079 0.0562 0.5007
Echinococcus granulosus serine protease inhibitor 0.0079 0.0562 0.2668
Loa Loa (eye worm) hypothetical protein 0.0034 0.0041 0.0584
Loa Loa (eye worm) serpin 0.0079 0.0562 0.796
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0128 0.1123 1
Brugia malayi hypothetical protein 0.0079 0.0562 0.5007
Brugia malayi BmSERPIN, truncated 0.0079 0.0562 0.5007
Echinococcus granulosus ornithine aminotransferase 0.0128 0.1123 1
Schistosoma mansoni serine protease inhibitors serpins 0.0079 0.0562 0.2668
Brugia malayi serpin 0.0079 0.0562 0.5007
Echinococcus multilocularis serine protease inhibitor 0.0079 0.0562 0.2668
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0128 0.1123 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Entamoeba histolytica serine protease inhibitor, putative 0.0079 0.0562 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0061 0.0358 0.5071
Schistosoma mansoni serine protease inhibitors serpins 0.0079 0.0562 0.2668
Schistosoma mansoni serpin 0.0079 0.0562 0.2668
Mycobacterium tuberculosis Probable aminotransferase 0.09 1 1
Toxoplasma gondii protease inhibitor PI1 0.0079 0.0562 0.4817
Trypanosoma cruzi PAB1-binding protein , putative 0.0034 0.0041 0.5
Loa Loa (eye worm) serpin 0.0079 0.0562 0.796
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Echinococcus granulosus serine protease inhibitor 0.0079 0.0562 0.2668
Trypanosoma cruzi PAB1-binding protein , putative 0.0034 0.0041 0.5
Echinococcus granulosus Estrogen regulated protein EP45 0.0079 0.0562 0.2668
Echinococcus granulosus plasminogen activator inhibitor 2 0.0079 0.0562 0.2668
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Onchocerca volvulus 0.0092 0.0707 1
Schistosoma mansoni serine protease inhibitors serpins 0.0079 0.0562 0.2668
Brugia malayi serpin 0.0079 0.0562 0.5007
Schistosoma mansoni serine protease inhibitors serpins 0.0079 0.0562 0.2668
Echinococcus multilocularis ornithine aminotransferase 0.0128 0.1123 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0128 0.1123 0.5
Mycobacterium ulcerans hypothetical protein 0.09 1 1
Schistosoma mansoni serine protease inhibitors serpins 0.0079 0.0562 0.2668
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.09 1 0.5
Giardia lamblia Serpin 1 0.0079 0.0562 0.5
Brugia malayi serpin 0.0079 0.0562 0.5007
Loa Loa (eye worm) serpin 0.0079 0.0562 0.796
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Schistosoma mansoni serpin 0.0079 0.0562 0.2668
Loa Loa (eye worm) serpin protein 6 0.0079 0.0562 0.796
Brugia malayi hypothetical protein 0.0034 0.0041 0.0367
Echinococcus granulosus Estrogen regulated protein EP45 0.0079 0.0562 0.2668
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Plasmodium falciparum ornithine aminotransferase 0.0128 0.1123 1
Brugia malayi serpin (BmSERPIN) 0.0079 0.0562 0.5007
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.09 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0128 0.1123 0.5
Echinococcus multilocularis Estrogen regulated protein EP45 0.0079 0.0562 0.2668
Echinococcus granulosus Aminotransferase class III 0.0128 0.1123 1
Leishmania major hypothetical protein, conserved 0.0034 0.0041 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0562 0.796
Echinococcus multilocularis ornithine aminotransferase 0.0128 0.1123 1
Brugia malayi Serpin protein 6 0.0079 0.0562 0.5007
Echinococcus multilocularis Estrogen regulated protein EP45 0.0079 0.0562 0.2668
Trypanosoma brucei PAB1-binding protein , putative 0.0034 0.0041 0.5

Activities

Activity type Activity value Assay description Source Reference
IP (functional) = 1100 nM Allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced calcium mobilization by FLIPR assay ChEMBL. 20004574

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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