TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.479 | Formula: C20H17F4NS2
H donors: 0 H acceptors: 0 LogP: 6.31 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: S=C1N(c2c(cccc2C(C)C)C(C)C)C(=S)c2c1c(F)c(c(c2F)F)F
InChi: 1S/C20H17F4NS2/c1-8(2)10-6-5-7-11(9(3)4)18(10)25-19(26)12-13(20(25)27)15(22)17(24)16(23)14(12)21/h5-9H,1-4H3
InChiKey: VLHNOWFMGMZKJD-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
Schistosoma mansoni	phosphoglycerate kinase	0.017	0.2328	0.2328
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0247	0.0247
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.017	0.2328	1
Leishmania major	small ubiquitin protein, putative	0.0031	0.027	0.1158
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.1226	0.1226
Giardia lamblia	Fructose-bisphosphate aldolase	0.0292	0.413	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0187	0.2577	0.624
Schistosoma mansoni	hypothetical protein	0.0029	0.0247	0.0247
Entamoeba histolytica	ubiquitin like protein	0.0031	0.027	0.0653
Giardia lamblia	Sentrin	0.0031	0.027	0.0653
Brugia malayi	Phosphoglycerate kinase	0.017	0.2328	0.9035
Brugia malayi	Ubiquitin-like protein SMT3	0.0031	0.027	0.1046
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.017	0.2328	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.1226	0.1226
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0338	0.0338
Echinococcus multilocularis	phosphoglycerate kinase 1	0.017	0.2328	0.2328
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0062	0.0739	0.3173
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0247	0.1061
Brugia malayi	Phosphoglycerate kinase	0.0062	0.0739	0.2867
Schistosoma mansoni	ubiquitin-like protein sumo/smt3-related	0.0031	0.027	0.027
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0668	0.2868
Plasmodium falciparum	small ubiquitin-related modifier	0.0031	0.027	0.1158
Plasmodium vivax	phosphoglycerate kinase, putative	0.017	0.2328	1
Toxoplasma gondii	small ubiquitin family modifier, putative	0.0031	0.027	0.1158
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.017	0.2328	0.5638
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0187	0.2577	0.624
Trypanosoma brucei	phosphoglycerate kinase, putative	0.0062	0.0739	0.3173
Echinococcus granulosus	peregrin	0.0029	0.0247	0.0247
Schistosoma mansoni	phosphoglycerate kinase	0.017	0.2328	0.2328
Entamoeba histolytica	phosphoglycerate kinase, putative	0.017	0.2328	0.5638
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0338	0.0338
Trypanosoma cruzi	small ubiquitin protein, putative	0.0031	0.027	0.1158
Trypanosoma cruzi	small ubiquitin protein, putative	0.0031	0.027	0.1158
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0187	0.2577	0.624
Treponema pallidum	fructose-bisphosphate aldolase	0.0292	0.413	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0338	0.131
Leishmania major	phosphoglycerate kinase C, glycosomal	0.017	0.2328	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0668	0.1617
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0187	0.2577	0.624
Trypanosoma cruzi	hypothetical protein, conserved	0.0058	0.0668	0.2868
Leishmania major	hypothetical protein, conserved	0.0058	0.0668	0.2868
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.017	0.2328	0.5638
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.017	0.2328	1
Onchocerca volvulus		0.0187	0.2577	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.027	0.0653
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0062	0.0739	0.3173
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0062	0.0739	0.3173
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Mycobacterium ulcerans	phosphoglycerate kinase	0.017	0.2328	0.6193
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0187	0.2577	0.624
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0062	0.0739	0.3173
Brugia malayi	jmjC domain containing protein	0.0096	0.1226	0.4757
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0936	0.0936
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0062	0.0739	0.3173
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0187	0.2577	0.624
Giardia lamblia	PHD finger protein 15	0.0029	0.0247	0.0598
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0187	0.2577	0.624
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0247	0.1061
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.017	0.2328	1
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0247	0.0959
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0247	0.1061
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0187	0.2577	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0247	0.0959
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0705	0.2736
Brugia malayi	PHD-finger family protein	0.0029	0.0247	0.0959
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0187	0.2577	0.624
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0187	0.2577	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0247	0.1061
Echinococcus granulosus	Small ubiquitin modifier 2	0.0031	0.027	0.027
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Leishmania major	phosphoglycerate kinase B, cytosolic	0.017	0.2328	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0247	0.0247
Giardia lamblia	Phosphoglycerate kinase	0.017	0.2328	0.5638
Echinococcus granulosus	phosphoglycerate kinase 1	0.017	0.2328	0.2328
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.0062	0.0739	0.3173
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0338	0.0338
Echinococcus multilocularis	microtubule associated protein 2	0.069	1	1
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0416	0.0416
Plasmodium falciparum	phosphoglycerate kinase	0.017	0.2328	1
Brugia malayi	jmjC domain containing protein	0.0035	0.0338	0.131
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0668	0.1617
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0292	0.413	1
Chlamydia trachomatis	phosphoglycerate kinase	0.017	0.2328	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0143	0.1924	0.328
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0416	0.0416
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0187	0.2577	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Schistosoma mansoni	microtubule-associated protein tau	0.069	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0338	0.0338
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.017	0.2328	1
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.017	0.2328	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0247	0.0247
Loa Loa (eye worm)	hypothetical protein	0.005	0.0554	0.2152
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0292	0.413	1
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.017	0.2328	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0058	0.0668	0.2868
Echinococcus multilocularis	peregrin	0.0029	0.0247	0.0247
Plasmodium vivax	small ubiquitin-related modifier, putative	0.0031	0.027	0.1158
Loa Loa (eye worm)	hypothetical protein	0.017	0.2328	0.9035
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0187	0.2577	0.624
Brugia malayi	Bromodomain containing protein	0.0029	0.0247	0.0959
Trypanosoma brucei	small ubiquitin-related modifier	0.0031	0.027	0.1158
Trypanosoma brucei	phosphoglycerate kinase	0.017	0.2328	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Loa Loa (eye worm)	SMO-1 protein	0.0031	0.027	0.1046
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.413	1
Trypanosoma brucei	phosphoglycerate kinase	0.0062	0.0739	0.3173
Echinococcus multilocularis	Small ubiquitin modifier 2	0.0031	0.027	0.027
Trypanosoma brucei	phosphoglycerate kinase	0.017	0.2328	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.4 ug ml-1	Cytotoxicity in human embryonic lung flbroblast Wl-38 cells using WST-1 viability assay	ChEMBL.	10098663
IC50 (binding)	= 15.1 ug ml-1	Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (binding)	= 15.1 ug ml-1	Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (binding)	= 40.5 ug ml-1	Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (binding)	= 40.5 ug ml-1	Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (functional)	= 3.4 uM	Cytotoxicity in human embryonic lung flbroblast Wl-38 cells using WST-1 viability assay	ChEMBL.	10098663
IC50 (binding)	= 36.7 uM	Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (binding)	= 36.7 uM	Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (binding)	= 98.4 uM	Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663
IC50 (binding)	= 98.4 uM	Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line	ChEMBL.	10098663

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: CHEMBL153037

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 263426