TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.309 | Formula: C15H9F4N3O2S
H donors: 2 H acceptors: 2 LogP: 4.56 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1nc2c(s1)cc(cc2)OC(F)(F)F)Nc1ccc(cc1)F
InChi: 1S/C15H9F4N3O2S/c16-8-1-3-9(4-2-8)20-13(23)22-14-21-11-6-5-10(7-12(11)25-14)24-15(17,18)19/h1-7H,(H2,20,21,22,23)
InChiKey: LNJJWDLYHSOYTL-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
Echinococcus multilocularis	Immunoglobulin	0.0087	0.0413	0.0413
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Trypanosoma brucei	glutaminyl cyclase, putative	0.0224	0.1408	1
Schistosoma mansoni	cell adhesion molecule	0.0115	0.0618	0.048
Entamoeba histolytica	protein kinase domain containing protein	0.0094	0.046	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0051	0.0148	0.0148
Echinococcus multilocularis	neuroglian	0.0051	0.0148	0.0148
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0051	0.0148	0.0148
Brugia malayi	FXNA	0.0224	0.1408	0.1408
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0094	0.046	0.2494
Echinococcus multilocularis	neuroglian	0.0109	0.0574	0.0574
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0052	0.0158	0.0158
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0145	0.0145
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0224	0.1408	1
Schistosoma mansoni	tyrosine kinase	0.0059	0.0206	0.0061
Giardia lamblia	Kinase, CMGC GSK	0.0094	0.046	1
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0694	0.0557
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.141	1	1
Echinococcus granulosus	roundabout 2	0.0051	0.0148	0.0148
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0123	0.0676	0.0676
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0224	0.1406	0.1406
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Onchocerca volvulus		0.0224	0.1408	0.1408
Toxoplasma gondii	peptidase, M28 family protein	0.0224	0.1408	1
Loa Loa (eye worm)	leucyl aminopeptidase	0.0224	0.1408	0.1408
Brugia malayi	hypothetical protein	0.0125	0.0688	0.0688
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0123	0.0676	0.0676
Toxoplasma gondii	hypothetical protein	0.0224	0.1408	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0779	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0224	0.1408	0.1408
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0051	0.0148	0.0148
Schistosoma mansoni	septate junction protein	0.0051	0.0148	0.0003
Echinococcus granulosus	roundabout 2	0.0138	0.0779	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Onchocerca volvulus	Huntingtin homolog	0.0125	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0688	0.0688
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0694	0.0557
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.0694	0.0694
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0051	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0827	0.5779	0.5779
Echinococcus granulosus	peroxidasin	0.0051	0.0148	0.0148
Echinococcus multilocularis	lachesin	0.0051	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Echinococcus granulosus	neuroglian	0.0051	0.0148	0.0148
Schistosoma mansoni	cell adhesion molecule	0.0051	0.0148	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.0694	0.0694
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0224	0.1408	0.1281
Trypanosoma brucei	protein kinase, putative	0.0094	0.046	0.2494
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0224	0.1408	0.1408
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0224	0.1408	1
Echinococcus granulosus	roundabout 2	0.0051	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0224	0.1408	0.1408
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0224	0.1408	0.1281
Brugia malayi	intracellular kinase	0.0094	0.046	0.046
Schistosoma mansoni	septate junction protein	0.0051	0.0148	0.0003
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Onchocerca volvulus		0.0094	0.046	0.046
Loa Loa (eye worm)	RNA binding protein	0.0126	0.0694	0.0694
Brugia malayi	TAR-binding protein	0.0126	0.0694	0.0694
Schistosoma mansoni	cell adhesion molecule	0.0051	0.0148	0.0003
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0094	0.046	0.046
Onchocerca volvulus	Fxna peptidase homolog	0.0224	0.1408	0.1408
Schistosoma mansoni	cell adhesion molecule	0.0051	0.0148	0.0003
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0224	0.1408	0.1408
Echinococcus granulosus	protein kinase shaggy	0.0094	0.046	0.046
Mycobacterium ulcerans	hypothetical protein	0.0224	0.1408	0.5
Onchocerca volvulus	Glutaminyl cyclase homolog	0.141	1	1
Mycobacterium tuberculosis	Conserved protein	0.0224	0.1408	0.5
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.141	1	1
Echinococcus multilocularis	roundabout 2	0.0138	0.0779	0.0779
Onchocerca volvulus	Fxna peptidase homolog	0.0224	0.1408	0.1408
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0094	0.046	0.046
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0413	0.0413
Echinococcus multilocularis	roundabout 2	0.0051	0.0148	0.0148
Brugia malayi	Peroxidasin	0.0051	0.0148	0.0148
Schistosoma mansoni	nicalin (M28 family)	0.0224	0.1408	0.1281
Brugia malayi	Fibronectin type III domain containing protein	0.0087	0.0413	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0224	0.1408	0.1408
Schistosoma mansoni	titin	0.0051	0.0148	0.0003
Loa Loa (eye worm)	hypothetical protein	0.141	1	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0224	0.1408	0.1408
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.141	1	1
Onchocerca volvulus	Huntingtin homolog	0.0125	0.0688	0.0688
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0051	0.0148	0.0148
Echinococcus granulosus	contactin	0.0051	0.0148	0.0148
Echinococcus multilocularis	protein kinase shaggy	0.0094	0.046	0.046
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0145	0.0145
Brugia malayi	leucyl aminopeptidase	0.0224	0.1408	0.1408
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0094	0.046	0.046
Trichomonas vaginalis	CMGC family protein kinase	0.0094	0.046	0.2494
Brugia malayi	RNA binding protein	0.0126	0.0694	0.0694
Echinococcus granulosus	Immunoglobulin	0.0087	0.0413	0.0413
Leishmania major	hypothetical protein, conserved	0.0224	0.1408	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0224	0.1408	0.1408
Loa Loa (eye worm)	hypothetical protein	0.0224	0.1408	0.1408
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0094	0.046	0.2494
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Schistosoma mansoni	vesicular amine transporter	0.0087	0.0413	0.0271
Schistosoma mansoni	nephrin	0.0109	0.0574	0.0435
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0051	0.0148	0.0148
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0145	0.0145
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.0694	0.0694
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0413	0.0413
Echinococcus granulosus	lachesin	0.0051	0.0148	0.0148
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.1408	1
Schistosoma mansoni	nephrin	0.0051	0.0148	0.0003
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0087	0.0413	0.0413
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0051	0.0148	0.0148
Trichomonas vaginalis	CMGC family protein kinase	0.0094	0.046	0.2494
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0694	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Plasmodium falciparum	glycogen synthase kinase 3	0.0094	0.046	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.1408	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0051	0.0148	0.0148
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0087	0.0413	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0413	0.0413
Echinococcus multilocularis	peroxidasin	0.0051	0.0148	0.0148
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0224	0.1408	0.1408
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0051	0.0148	0.0148
Echinococcus granulosus	hemicentin 1	0.0051	0.0148	0.0148
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0145	0.0145
Echinococcus multilocularis	hemicentin 1	0.0051	0.0148	0.0148
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.1408	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0051	0.0148	0.0003
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0094	0.046	0.0319
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0224	0.1408	0.5
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0087	0.0413	0.0271
Giardia lamblia	Kinase, CMGC GSK	0.0094	0.046	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0094	0.046	0.046
Echinococcus granulosus	tyrosine protein kinase otk	0.0051	0.0148	0.0148
Leishmania major	glutaminyl cyclase, putative	0.0224	0.1408	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0413	0.0413
Echinococcus multilocularis	tyrosine protein kinase otk	0.0051	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0779	0.0779
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0694	0.0557
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0115	0.0618	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0413	0.0413
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0224	0.1408	0.1281
Brugia malayi	follicle stimulating hormone receptor	0.0224	0.1406	0.1406
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0087	0.0413	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Echinococcus granulosus	tar DNA binding protein	0.0126	0.0694	0.0694
Entamoeba histolytica	protein kinase, putative	0.0094	0.046	0.5
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0413	0.0413
Schistosoma mansoni	neuroglian	0.0051	0.0148	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0094	0.046	0.2494
Echinococcus granulosus	neuroglian	0.0109	0.0574	0.0574
Brugia malayi	nicalin	0.0224	0.1408	0.1408
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0051	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0618	0.0618
Echinococcus multilocularis	hemicentin 1	0.0051	0.0148	0.0148
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0051	0.0148	0.0148
Echinococcus multilocularis	Immunoglobulin	0.0087	0.0413	0.0413
Brugia malayi	Prion-like-	0.0051	0.0148	0.0148
Entamoeba histolytica	protein kinase domain containing protein	0.0094	0.046	0.5
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0094	0.046	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0145	0.0145
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0051	0.0148	0.0003
Onchocerca volvulus	Fxna peptidase homolog	0.0224	0.1408	0.1408
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0224	0.1408	0.5
Echinococcus multilocularis	roundabout 2	0.0051	0.0148	0.0148
Echinococcus granulosus	defective proboscis extension response	0.0087	0.0413	0.0413
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.0694	0.0694
Brugia malayi	hypothetical protein	0.0087	0.0413	0.0413
Schistosoma mansoni	roundabout	0.0051	0.0148	0.0003
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0224	0.1408	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0148	0.0148
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0694	0.0557
Brugia malayi	MAP kinase sur-1	0.005	0.0145	0.0145
Echinococcus granulosus	twitchin	0.0111	0.0583	0.0583

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 5.63	Cytotoxicity against Homo sapiens (human) MDA-MB-468 cells after 48 hr by SRB assay	ChEMBL.	No reference
Inhibition (binding)		Inhibition of ubiquitin displacement on His6-tagged E2 enzyme from His6-tagged UBA1 (unknown origin) at 10 uM after 1.5 hr by SDS-PAGE analysis	ChEMBL.	No reference

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: CHEMBL2235012

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 1810841