TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.449 | Formula: C22H14N6O4S
H donors: 3 H acceptors: 7 LogP: 4.06 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cc(Sc2ncnc3c2[nH]cn3)c(c2c1cccc2)O
InChi: 1S/C22H14N6O4S/c29-19-15-4-2-1-3-14(15)16(27-21(30)12-5-7-13(8-6-12)28(31)32)9-17(19)33-22-18-20(24-10-23-18)25-11-26-22/h1-11,29H,(H,27,30)(H,23,24,25,26)
InChiKey: KQDHQRUUYWXJMJ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.004	0.0095	0.0095
Brugia malayi	beta-lactamase family protein	0.004	0.0095	0.0095
Toxoplasma gondii	ABC1 family protein	0.004	0.0095	0.5
Mycobacterium leprae	Probable lipase LipE	0.004	0.0095	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0095	0.0095
Onchocerca volvulus		0.004	0.0095	0.5
Onchocerca volvulus		0.004	0.0095	0.5
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0037	0	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0095	1
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0095	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0095	1
Mycobacterium ulcerans	lipase LipD	0.004	0.0095	0.5
Brugia malayi	beta-lactamase	0.004	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.004	0.0095	0.0095
Echinococcus granulosus	cyclin g associated kinase	0.0367	1	1
Entamoeba histolytica	phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative	0.0037	0	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0095	1
Mycobacterium ulcerans	beta-lactamase	0.004	0.0095	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0095	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.004	0.0095	0.0095
Mycobacterium ulcerans	hypothetical protein	0.004	0.0095	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0095	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0095	0.0095
Entamoeba histolytica	hypothetical protein	0.0037	0	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0095	0.0095
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0095	0.0095
Onchocerca volvulus		0.004	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0095	0.0095
Echinococcus multilocularis	cyclin g associated kinase	0.0367	1	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.004	0.0095	0.0095
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0253	0.6561	1
Schistosoma mansoni	serine/threonine protein kinase	0.0367	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0095	0.0095
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0095	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0095	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0095	0.0095
Leishmania major	hypothetical protein, conserved	0.004	0.0095	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0095	1
Brugia malayi	beta-lactamase family protein	0.004	0.0095	0.0095
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0095	1
Loa Loa (eye worm)	NAK/GAK protein kinase	0.0367	1	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.8847	0.8847
Trichomonas vaginalis	esterase, putative	0.004	0.0095	1
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0095	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0095	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	ChEMBL.	23644219

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

ChEMBL: CHEMBL2391421

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.

Detailed information for compound 1776248