TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.505 | Formula: C25H19F3N4OS
H donors: 0 H acceptors: 2 LogP: 6.09 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#CCN1/C(=N/c2ccccc2)/S/C(=C\c2cc(n(c2C)c2ccc(cc2)C(F)(F)F)C)/C1=O
InChi: 1S/C25H19F3N4OS/c1-16-14-18(17(2)32(16)21-10-8-19(9-11-21)25(26,27)28)15-22-23(33)31(13-12-29)24(34-22)30-20-6-4-3-5-7-20/h3-11,14-15H,13H2,1-2H3/b22-15-,30-24-
InChiKey: CYTCJKBOZWMCAR-LIOGHISXSA-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 granulosus	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0152	0.0212	0.0212
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.1575	0.4544	0.4426
Trypanosoma brucei	endonuclease G, putative	0.0236	0.0467	0.2514
Loa Loa (eye worm)	hypothetical protein	0.0303	0.0672	0.0472
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.033	0.0756	0.0655
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0152	0.0212	0.0212
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0236	0.0467	0.2514
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0808	0.2209	0.2124
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0392	0.0944	0.0944
Trypanosoma cruzi	endonuclease G, putative	0.0236	0.0467	0.2514
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Onchocerca volvulus		0.0847	0.2327	0.4882
Trypanosoma brucei	endonuclease G, putative	0.0236	0.0467	0.2514
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Schistosoma mansoni	endonuclease related	0.0236	0.0467	0.0467
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0847	0.2327	0.2162
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0847	0.2327	0.2161
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.033	0.0756	0.0655
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0152	0.0212	0.0105
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.3367	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0152	0.0212	0.0105
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0152	0.0212	0.0001
Echinococcus granulosus	neuropeptide s receptor	0.0461	0.1152	0.1056
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0161	0.0241	0.0241
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0152	0.0212	0.0105
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0161	0.0241	0.0241
Trypanosoma cruzi	endonuclease G, putative	0.0236	0.0467	0.2514
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0392	0.0944	0.0748
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Echinococcus multilocularis	Endonuclease G	0.0236	0.0467	0.0363
Schistosoma mansoni	hypothetical protein	0.0169	0.0264	0.0264
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0152	0.0212	0.0212
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0152	0.0212	0.0212
Echinococcus multilocularis		0.0152	0.0212	0.0105
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Onchocerca volvulus		0.1575	0.4544	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.3367	1	1
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0236	0.0467	0.5
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.3367	1	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1575	0.4544	1
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0152	0.0212	0.0212
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1575	0.4544	1
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0152	0.0212	0.0212
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0152	0.0212	0.0212
Echinococcus granulosus	Endonuclease G	0.0236	0.0467	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0392	0.0944	0.0749
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0392	0.0944	0.0944
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1575	0.4544	0.5
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0161	0.0241	0.0032
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.3367	1	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0485	0.1228	0.2345
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0161	0.0241	0.0135
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0392	0.0944	0.0944
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0152	0.0212	0.0001
Echinococcus multilocularis	ectonucleotide	0.033	0.0756	0.0655
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Echinococcus multilocularis	neuropeptide s receptor	0.0461	0.1152	0.1056
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0161	0.0241	0.0135
Echinococcus granulosus	geminin	0.0169	0.0264	0.0158
Onchocerca volvulus		0.0392	0.0944	0.169
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0161	0.0241	0.0135
Schistosoma mansoni	hypothetical protein	0.0847	0.2327	0.2327
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.1089	0.3066	0.5
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1575	0.4544	1
Leishmania major	hypothetical protein, conserved	0.0485	0.1228	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0161	0.0241	0.0241
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0485	0.1228	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Schistosoma mansoni	protein tyrosine phosphatase	0.0152	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0161	0.0241	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0161	0.0241	0.0241
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1575	0.4544	1
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0152	0.0212	0.0105
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1575	0.4544	1
Schistosoma mansoni	pcd6 interacting protein-related	0.0152	0.0212	0.0212
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0152	0.0212	0.0105
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0152	0.0212	0.0212
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0152	0.0212	0.0105
Schistosoma mansoni	lipoxygenase	0.0117	0.0108	0.0108
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0161	0.0241	0.0135
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Schistosoma mansoni	hypothetical protein	0.0169	0.0264	0.0264
Trypanosoma cruzi	hypothetical protein, conserved	0.0485	0.1228	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0152	0.0212	0.0105
Schistosoma mansoni	protein tyrosine phosphatase	0.0152	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0392	0.0944	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus multilocularis	hypothetical protein	0.0152	0.0212	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Loa Loa (eye worm)	hypothetical protein	0.033	0.0756	0.0557
Brugia malayi	endonuclease G, mitochondrial precursor	0.0236	0.0467	0.0261
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1575	0.4544	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0161	0.0241	0.0135
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0485	0.1228	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Echinococcus granulosus	neuropeptide receptor A26	0.0461	0.1152	0.1056
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0152	0.0212	0.0212
Brugia malayi	Protein-tyrosine phosphatase	0.0313	0.0702	0.0501
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0161	0.0241	0.0241
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0161	0.0241	0.0135
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1575	0.4544	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0161	0.0241	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Trypanosoma brucei	endonuclease G, putative	0.0236	0.0467	0.2514
Echinococcus granulosus	ectonucleotide	0.033	0.0756	0.0655
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Trypanosoma cruzi	hypothetical protein, conserved	0.0485	0.1228	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0152	0.0212	0.0105
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1575	0.4544	1
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0152	0.0212	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0392	0.0944	0.0749
Schistosoma mansoni	protein tyrosine phosphatase	0.0161	0.0241	0.0241
Echinococcus multilocularis	geminin	0.0169	0.0264	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Leishmania major	endonuclease G, putative	0.0236	0.0467	0.2514
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0152	0.0212	0.0105
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0236	0.0467	0.2514
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0161	0.0241	0.0135
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0152	0.0212	0.0001
Onchocerca volvulus		0.0161	0.024	0.0065
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0152	0.0212	0.0105
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0392	0.0944	0.0944
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1575	0.4544	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0152	0.0212	0.0105
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1575	0.4544	0.4427
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0236	0.0467	0.2514
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0392	0.0944	0.0845
Onchocerca volvulus		0.0392	0.0944	0.169
Echinococcus multilocularis	neuropeptide receptor A26	0.0461	0.1152	0.1056
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0152	0.0212	0.0105
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0161	0.0241	0.0135
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0152	0.0212	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0212	0.0001

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1000 nM	OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluorescence based assay. Dose response curves were generated comprising of 8 points using a 2-fold serial dilution for the maximum final concentration of 1000 nM. Ralph Group, Bio21.	ChEMBL.	No reference
IC50 (functional)	= 3120 nM	OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from 21 point dose response curves. Avery Group Griffith.	ChEMBL.	No reference
IC50 (functional)	> 5000 nM	OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluorescence based assay. GSK Tres Cantos.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL2113941

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 972905