Detailed information for compound 262224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.821 | Formula: C18H18ClN5O2
  • H donors: 2 H acceptors: 4 LogP: 5.17 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1cc2ncnc(c2cc1[N+](=O)[O-])NCCc1ccc(cc1)Cl
  • InChi: 1S/C18H18ClN5O2/c1-2-20-16-10-15-14(9-17(16)24(25)26)18(23-11-22-15)21-8-7-12-3-5-13(19)6-4-12/h3-6,9-11,20H,2,7-8H2,1H3,(H,21,22,23)
  • InChiKey: HIZNRZWWDUNELV-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
Loa Loa (eye worm) hypothetical protein 0.126 0.2654 0.346
Loa Loa (eye worm) matrix metalloproteinase 0.126 0.2654 0.346
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1535 0.3294 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.1535 0.3294 0.5
Loa Loa (eye worm) hypothetical protein 0.126 0.2654 0.346
Schistosoma mansoni hypothetical protein 0.1619 0.3491 1
Brugia malayi Hemopexin family protein 0.1619 0.3491 0.222
Loa Loa (eye worm) matrixin family protein 0.2879 0.6426 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0888 0.1788 0.4876
Onchocerca volvulus Matrix metalloproteinase homolog 0.2795 0.6228 1
Loa Loa (eye worm) matrixin family protein 0.2795 0.6228 0.9657
Brugia malayi Matrixin family protein 0.2879 0.6426 1
Echinococcus multilocularis adam 17 protease 0.0192 0.0167 0.0167
Echinococcus granulosus adam 17 protease 0.0211 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.1535 0.3294 0.4569
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4414 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1535 0.3294 0.1696
Mycobacterium ulcerans hydrolase 0.1535 0.3294 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.126 0.2654 0.7482
Loa Loa (eye worm) hypothetical protein 0.126 0.2654 0.346
Onchocerca volvulus Matrilysin homolog 0.2795 0.6228 1
Onchocerca volvulus 0.1619 0.3491 0.2343

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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