Detailed information for compound 1591186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.721 | Formula: C16H9ClN4O2
  • H donors: 1 H acceptors: 4 LogP: 3.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)c1nc2c([nH]1)c(Cl)c1c(c2)cccn1
  • InChi: 1S/C16H9ClN4O2/c17-13-14-10(2-1-7-18-14)8-12-15(13)20-16(19-12)9-3-5-11(6-4-9)21(22)23/h1-8H,(H,19,20)
  • InChiKey: XENAOWOBYWGOSI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.9011 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.2696 0.2696
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.9011 0.9002
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.2696 0.2696
Echinococcus multilocularis musashi 0.0027 0.2696 0.2629
Brugia malayi intermediate filament protein 0.0027 0.2696 0.2424
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.9011 0.9002
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.2696 0.2424
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 1 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.2696 0.2629
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.9011 0.8646
Onchocerca volvulus 0.0027 0.2696 0.5
Echinococcus granulosus lamin dm0 0.0027 0.2696 0.2629
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.9011 0.5
Echinococcus granulosus lamin 0.0027 0.2696 0.2629
Echinococcus granulosus intermediate filament protein 0.0027 0.2696 0.2629
Loa Loa (eye worm) hypothetical protein 0.0027 0.2604 0.2604
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.9011 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0092 0.0092
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.9011 0.8646
Echinococcus granulosus transcription factor Dp 1 0.0039 0.4804 0.4756
Onchocerca volvulus 0.0027 0.2696 0.5
Loa Loa (eye worm) intermediate filament protein 0.0027 0.2696 0.2696
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 1 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 1 1
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.4804 0.4756
Echinococcus multilocularis lamin 0.0027 0.2696 0.2629
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0359 0.0359
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.9011 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.9011 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 10.3 uM Cytotoxicity against human HepG2 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) = 49 uM Cytotoxicity against human CCRF-CEM cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (ADMET) > 100 uM Cytotoxicity against human MT4 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) > 100 uM Cytotoxicity against human WIL2-NS cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) > 100 uM Cytotoxicity against human CCRF-SB cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) > 100 uM Cytotoxicity against human SK-MEL-28 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) > 100 uM Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) > 100 uM Cytotoxicity against human SKMES1 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (functional) > 100 uM Cytotoxicity against human DU145 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (ADMET) > 100 uM Cytotoxicity against human MRC5 cells after 96 hrs by MTT assay ChEMBL. 22047799
CC50 (ADMET) > 100 uM Cytotoxicity against mock-infected human MT4 cells assessed as reduction in proliferation after 96 hrs by MTT method ChEMBL. 25014745

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.