Detailed information for compound 261271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.885 | Formula: C21H22ClN5O2
  • H donors: 1 H acceptors: 4 LogP: 5.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CCNc1ncnc2c1cc([N+](=O)[O-])c(c2)N1CCCCC1
  • InChi: 1S/C21H22ClN5O2/c22-16-6-4-15(5-7-16)8-9-23-21-17-12-20(27(28)29)19(13-18(17)24-14-25-21)26-10-2-1-3-11-26/h4-7,12-14H,1-3,8-11H2,(H,23,24,25)
  • InChiKey: YQMLLGZKCIGBDZ-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
Trichomonas vaginalis chromobox protein, putative 0.0044 0.1504 0.0969
Echinococcus multilocularis chromobox protein 1 0.0073 0.5152 0.197
Toxoplasma gondii thioredoxin reductase 0.0111 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0111 1 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0047 0.1839 0.0817
Echinococcus multilocularis chromobox protein 1 0.0073 0.5152 0.197
Brugia malayi Thioredoxin reductase 0.0111 1 1
Trichomonas vaginalis chromobox protein, putative 0.0073 0.5152 1
Trichomonas vaginalis chromobox protein, putative 0.0044 0.1504 0.0969
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0064 0.3963 0.3207
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0064 0.3963 0.5
Echinococcus granulosus chromobox protein 1 0.0073 0.5152 0.197
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.1504 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0064 0.3963 0.5
Leishmania major trypanothione reductase 0.0111 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0064 0.3963 0.5
Plasmodium falciparum glutathione reductase 0.0111 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0047 0.1839 0.0817
Schistosoma mansoni chromobox protein 0.0073 0.5152 0.197
Trichomonas vaginalis mercuric reductase, putative 0.0064 0.3963 0.7056
Trichomonas vaginalis chromobox protein, putative 0.0073 0.5152 1
Loa Loa (eye worm) glutathione reductase 0.0111 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0064 0.3963 0.5
Plasmodium vivax glutathione reductase, putative 0.0111 1 1
Plasmodium falciparum thioredoxin reductase 0.0111 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0111 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0064 0.3963 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0111 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0064 0.3963 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0111 1 1
Brugia malayi Heterochromatin protein 1 0.0073 0.5152 0.4545
Trypanosoma cruzi trypanothione reductase, putative 0.0111 1 1
Trypanosoma brucei trypanothione reductase 0.0111 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1113 0.1113
Loa Loa (eye worm) thioredoxin reductase 0.0111 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0064 0.3963 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.1113 0.7399
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0064 0.3963 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.5152 0.5152
Treponema pallidum NADH oxidase 0.0064 0.3963 0.5
Echinococcus granulosus chromobox protein 1 0.0073 0.5152 0.197
Schistosoma mansoni chromobox protein 0.0073 0.5152 0.197
Trichomonas vaginalis glutathione reductase, putative 0.0064 0.3963 0.7056

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Inhibitory concentration against T cell proliferation using concanavalin A stimulated mice spleen cells ChEMBL. 11229767
IC50 (functional) > 30 uM Inhibitory concentration against TNF-alpha production from human peripheral blood mononuclear cells stimulated by LPS ChEMBL. 11229767
IC50 (functional) > 30 uM Inhibitory concentration against growth of LPS stimulated human peripheral blood mononuclear cells ChEMBL. 11229767

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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