Detailed information for compound 522055

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.692 | Formula: C19H13Cl3N4
  • H donors: 0 H acceptors: 2 LogP: 8.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)[n+]1nc(nn1c1cccc(c1)Cl)c1ccccc1.[Cl-]
  • InChi: 1S/C19H13Cl2N4.ClH/c20-15-8-4-10-17(12-15)24-22-19(14-6-2-1-3-7-14)23-25(24)18-11-5-9-16(21)13-18;/h1-13H;1H/q+1;/p-1
  • InChiKey: MAUVXINFTAYFAL-UHFFFAOYSA-M  

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
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0243694 0.341391 0.14277
Plasmodium falciparum nitric oxide synthase, putative 0.0243694 0.341391 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0243694 0.341391 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0431107 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0243694 0.341391 0.341391
Loa Loa (eye worm) hypothetical protein 0.0364498 0.765923 1
Leishmania major p450 reductase, putative 0.0243694 0.341391 0.14277
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0157424 0.0382213 0.0512033
Treponema pallidum sodium- and chloride- dependent transporter 0.0146548 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0243694 0.341391 0.445724
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0364498 0.765923 1
Brugia malayi FAD binding domain containing protein 0.0243694 0.341391 0.445724
Brugia malayi flavodoxin family protein 0.0243694 0.341391 0.445724
Giardia lamblia Nitric oxide synthase, inducible 0.0223574 0.270686 0.5
Loa Loa (eye worm) hypothetical protein 0.0187166 0.142739 0.186362
Loa Loa (eye worm) FAD binding domain-containing protein 0.0157424 0.0382213 0.0499023
Echinococcus granulosus methionine synthase reductase 0.0157424 0.0382213 0.0382213
Schistosoma mansoni amine GPCR 0.0358961 0.746462 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0243694 0.341391 0.341391
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0243694 0.341391 1
Chlamydia trachomatis sulfite reductase 0.0157424 0.0382213 0.5
Giardia lamblia Hypothetical protein 0.0223574 0.270686 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0243694 0.341391 0.341391
Brugia malayi FAD binding domain containing protein 0.0157424 0.0382213 0.0499023
Loa Loa (eye worm) FAD binding domain-containing protein 0.0243694 0.341391 0.445724
Echinococcus multilocularis methionine synthase reductase 0.0157424 0.0382213 0.0382213
Trypanosoma brucei C-8 sterol isomerase, putative 0.0364498 0.765923 1
Schistosoma mansoni cytochrome P450 reductase 0.0243694 0.341391 0.457345
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0431107 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0243694 0.341391 0.341391
Onchocerca volvulus 0.0146548 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0364498 0.765923 1
Leishmania major C-8 sterol isomerase-like protein 0.0364498 0.765923 1
Trichomonas vaginalis sulfite reductase, putative 0.0243694 0.341391 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5 uM Antimalarial activity against Plasmodium falciparum by lactate dehydrogenase enzyme assay ChEMBL. 18078758
IC50 (functional) = 0.5 uM Antimalarial activity against Plasmodium falciparum by lactate dehydrogenase enzyme assay ChEMBL. 18078758
IC50 (ADMET) = 36 uM Toxicity in CHO cells ChEMBL. 18078758
Ratio IC50 (functional) = 72 Ratio of IC50 for CHO cells to IC50 for Plasmodium falciparum ChEMBL. 18078758

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18078758

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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