Detailed information for compound 25812

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 293.247 | Formula: C13H10F3N5
  • H donors: 1 H acceptors: 3 LogP: 2.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nn2c(n1)ccnc2Cc1cccc(c1)C(F)(F)F
  • InChi: 1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(6-9)7-11-18-5-4-10-19-12(17)20-21(10)11/h1-6H,7H2,(H2,17,20)
  • InChiKey: SZQYNINRKDVLDC-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
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.5158 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0195 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3598 0.3598
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0195 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0862 0.0862
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0195 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.442 0.8342
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0195 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0195 1 1
Echinococcus granulosus muscleblind protein 0.0156 0.7561 0.7561
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.3598 0.3598
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0862 0.0862
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.442 0.8342
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0195 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0195 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0195 1 1
Echinococcus multilocularis muscleblind protein 0.0156 0.7561 0.7561
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3598 0.3598
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.442 0.8342
Onchocerca volvulus 0.0091 0.3527 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.442 0.8342
Loa Loa (eye worm) hypothetical protein 0.0156 0.7561 0.7561
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0195 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.3598 0.3598
Brugia malayi Muscleblind-like protein 0.0156 0.7561 0.7561
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0195 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0195 1 1
Trypanosoma brucei trypanothione reductase 0.0046 0.0705 0.0705
Leishmania major trypanothione reductase 0.0046 0.0705 0.0705
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.5158 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0195 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0862 0.0862
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.7699 0.7699
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0705 0.0705
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0705 0.0705
Toxoplasma gondii thioredoxin reductase 0.0046 0.0705 0.0705
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.5158 1
Brugia malayi glutathione reductase 0.0046 0.0705 0.0705
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.3598 0.3598
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.7699 0.7699
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0195 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0705 0.0705
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.7699 0.7699
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.7699 0.7699
Loa Loa (eye worm) hypothetical protein 0.0049 0.0862 0.0862
Echinococcus multilocularis muscleblind protein 1 0.0156 0.7561 0.7561
Brugia malayi Thioredoxin reductase 0.0046 0.0705 0.0705
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.3598 0.3598
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.3598 0.3598
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.5158 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0195 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0705 0.0705
Loa Loa (eye worm) hypothetical protein 0.0156 0.7561 0.7561
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0195 1 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0195 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.3598 0.3598
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3598 0.3598
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.7699 0.7699
Schistosoma mansoni alpha-glucosidase 0.0136 0.6321 0.6321
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.442 0.8342
Mycobacterium tuberculosis Probable reductase 0.0106 0.442 0.8342
Schistosoma mansoni alpha-glucosidase 0.0136 0.6321 0.6321
Loa Loa (eye worm) glutathione reductase 0.0046 0.0705 0.0705

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 178 mg kg-1 Effective dose (po) evaluated by Passive cutaneous anaphylaxis test (PCA) by injecting IgE serum intradermally in mice ChEMBL. 1969485
ED50 (functional) = 178 mg kg-1 Effective dose (po) evaluated by Passive cutaneous anaphylaxis test (PCA) by injecting IgE serum intradermally in mice ChEMBL. 1969485
IC50 (functional) NA 0 uM Antiasthmatic activity against the immunoglobulin E (IgE) antigen using the human basophil asthma model; I = Inactive at 48 microM ChEMBL. 1969485

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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