Detailed information for compound 1637629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.195 | Formula: C18H10BrN3O2
  • H donors: 0 H acceptors: 4 LogP: 3.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1nnn(c1)C1=CC(=O)c2c(C1=O)cccc2
  • InChi: 1S/C18H10BrN3O2/c19-12-7-5-11(6-8-12)15-10-22(21-20-15)16-9-17(23)13-3-1-2-4-14(13)18(16)24/h1-10H
  • InChiKey: XOTFWUOAYRTCAZ-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
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0994 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0617 0.5362 1
Echinococcus multilocularis geminin 0.0181 0 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0994 1 1
Echinococcus granulosus geminin 0.0181 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0545 0.4475 0.7218
Trichomonas vaginalis glucosylceramidase, putative 0.0545 0.4475 0.7218
Onchocerca volvulus Glucosylceramidase homolog 0.0357 0.2172 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0377 0.2408 0.0742
Trichomonas vaginalis glucosylceramidase, putative 0.0545 0.4475 0.7218
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0545 0.4475 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0377 0.2408 0.0742
Trichomonas vaginalis glucosylceramidase, putative 0.0545 0.4475 0.7218
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0994 1 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0994 1 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0545 0.4475 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0545 0.4475 0.7218
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0994 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0545 0.4475 0.7218
Toxoplasma gondii cathepsin CPC1 0.0994 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.0994 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.08 uM Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/2002/BH400 promastigote infected in Swiss mouse peritoneal macrophages after 72 hrs ChEMBL. 23535320
IC50 (functional) = 492.2 uM Trypanocidal activity against bloodstream form of Trypanosoma cruzi Y isolated from albino mouse blood after 24 hrs by neubauer chamber analysis ChEMBL. 22483633
Ratio IC50 (functional) = 2 Ratio of potassium antimonyl tartrate IC50 to compound IC50 for antimony-sensitive Leishmania infantum MCAN/BR/2002/BH400 promastigote infected in Swiss mouse peritoneal macrophages ChEMBL. 23535320

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania infantum ChEMBL23 23535320

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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