TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 506.298 | Formula: C14H11F9N2O6S
H donors: 1 H acceptors: 6 LogP: 4.05 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC(N(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)[N+](=O)[O-])C(=O)O
InChi: 1S/C14H11F9N2O6S/c1-7(10(26)27)24(6-8-2-4-9(5-3-8)25(28)29)32(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-5,7H,6H2,1H3,(H,26,27)
InChiKey: LIRFHNTZUYYHLC-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

Species	Target name	Source	Bibliographic reference
Clostridium perfringens (strain 13 / Type A)	Microbial collagenase	Starlite/ChEMBL	References

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
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0077	0.065	0.065
Schistosoma mansoni	cell adhesion molecule	0.0077	0.065	0.065
Echinococcus multilocularis	Immunoglobulin	0.0077	0.065	0.065
Trypanosoma brucei	protein kinase, putative	0.0049	0	0.5
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0049	0	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0049	0	0.5
Plasmodium falciparum	glycogen synthase kinase 3	0.0049	0	0.5
Echinococcus granulosus	twitchin	0.0078	0.0683	0.0683
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0077	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0	0.5
Giardia lamblia	Kinase, CMGC GSK	0.0049	0	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0077	0.065	0.065
Echinococcus multilocularis	neuroglian	0.0077	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Echinococcus multilocularis	Immunoglobulin	0.0077	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0077	0.065	0.065
Giardia lamblia	Kinase, CMGC GSK	0.0049	0	0.5
Schistosoma mansoni	nephrin	0.0077	0.065	0.065
Schistosoma mansoni	serine/threonine protein kinase	0.0483	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0077	0.065	0.065
Onchocerca volvulus		0.0049	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0049	0	0.5
Echinococcus granulosus	neuroglian	0.0077	0.065	0.065
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.0811	0.0811
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0	0.5
Brugia malayi	hypothetical protein	0.0077	0.065	0.065
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0049	0	0.5
Schistosoma mansoni	vesicular amine transporter	0.0077	0.065	0.065
Echinococcus granulosus	roundabout 2	0.0077	0.065	0.065
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0483	1	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0049	0	0.5
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.7288	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0483	1	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0084	0.0811	0.0811
Echinococcus multilocularis	roundabout 2	0.0077	0.065	0.065
Entamoeba histolytica	protein kinase, putative	0.0049	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.065	0.065
Echinococcus granulosus	Immunoglobulin	0.0077	0.065	0.065
Brugia malayi	Fibronectin type III domain containing protein	0.0077	0.065	0.065
Echinococcus granulosus	defective proboscis extension response	0.0077	0.065	0.065
Echinococcus granulosus	c-Jun N-terminal kinases	0.0483	1	1
Entamoeba histolytica	protein kinase domain containing protein	0.0049	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.3 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957
Ki (binding)	= 2.3 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957

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.

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

Detailed information for compound 254589