Detailed information for compound 1053615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.398 | Formula: C20H20N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1Oc1ncccc1/C(=N\O)/NCc1ccncc1
  • InChi: 1S/C20H20N4O3/c1-2-26-17-7-3-4-8-18(17)27-20-16(6-5-11-22-20)19(24-25)23-14-15-9-12-21-13-10-15/h3-13,25H,2,14H2,1H3,(H,23,24)
  • InChiKey: MLLQZMPLWOVTOE-UHFFFAOYSA-N  


Substructure search Similarity search

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 Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.6895 0.8837
Trichomonas vaginalis mercuric reductase, putative 0.0018 0.0279 0.5
Brugia malayi Thioredoxin reductase 0.0052 0.2514 0.3129
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.6895 0.8837
Brugia malayi intermediate filament protein 0.003 0.1045 0.1193
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.2514 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0279 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0018 0.0279 0.5
Onchocerca volvulus 0.003 0.1045 0.5
Leishmania major trypanothione reductase 0.0052 0.2514 1
Echinococcus multilocularis musashi 0.003 0.1045 0.4072
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0279 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.2514 0.3253
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.1045 0.1193
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0018 0.0279 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.7728 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0.0279 0.5
Plasmodium falciparum glutathione reductase 0.0052 0.2514 1
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.2514 1
Trypanosoma brucei trypanothione reductase 0.0052 0.2514 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.1045 0.1352
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.2514 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0018 0.0279 0.5
Onchocerca volvulus 0.003 0.1045 0.5
Brugia malayi glutathione reductase 0.0052 0.2514 0.3129
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.7765 1
Schistosoma mansoni intermediate filament proteins 0.003 0.1045 0.0787
Brugia malayi MH2 domain containing protein 0.0132 0.7728 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0036 0.0046
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0279 0.0984
Plasmodium vivax glutathione reductase, putative 0.0052 0.2514 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.1045 0.1352
Echinococcus multilocularis lamin 0.003 0.1045 0.4072
Loa Loa (eye worm) hypothetical protein 0.003 0.1045 0.1352
Treponema pallidum NADH oxidase 0.0018 0.0279 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.7765 1
Toxoplasma gondii thioredoxin reductase 0.0052 0.2514 1
Plasmodium falciparum thioredoxin reductase 0.0052 0.2514 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.7765 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0139 0.018
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.7728 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.6895 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.7765 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0279 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.6895 0.8837
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0279 0.0984
Echinococcus granulosus lamin 0.003 0.1045 0.4072
Schistosoma mansoni lamin 0.003 0.1045 0.0787
Loa Loa (eye worm) glutathione reductase 0.0052 0.2514 0.3253
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.2514 0.2985
Loa Loa (eye worm) hypothetical protein 0.0029 0.1009 0.1306
Echinococcus multilocularis lamin dm0 0.003 0.1045 0.4072
Mycobacterium tuberculosis Probable reductase 0.0119 0.6895 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.2514 1
Schistosoma mansoni lamin 0.003 0.1045 0.0787
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.6895 0.8837
Echinococcus granulosus lamin dm0 0.003 0.1045 0.4072
Echinococcus granulosus intermediate filament protein 0.003 0.1045 0.4072
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0279 0.0185
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0018 0.0279 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 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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