TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.588 | Formula: C15H17N5O2S4
H donors: 0 H acceptors: 0 LogP: 3.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: S=C(N(C)C)/N=c/1\ss/c(=N\C(=S)N(C)C)/n1c1ccc2c(c1)OCO2
InChi: 1S/C15H17N5O2S4/c1-18(2)12(23)16-14-20(15(26-25-14)17-13(24)19(3)4)9-5-6-10-11(7-9)22-8-21-10/h5-7H,8H2,1-4H3/b16-14-,17-15-
InChiKey: XUGJFKHVMVEQAN-RYOQUFEFSA-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
Toxoplasma gondii	PAN domain-containing protein	0.0184	0.087	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1	0.1019
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1358	0.9813	0.9803
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Onchocerca volvulus		0.0184	0.087	0.0887
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0319	0.1903	0.1464
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Toxoplasma gondii	microneme protein MIC17B	0.0184	0.087	0.0743
Loa Loa (eye worm)	hypothetical protein	0.1358	0.9813	1
Brugia malayi	Trypsin-like protease protein 5	0.0201	0.1	0.1019
Brugia malayi	Protein kinase domain containing protein	0.047	0.3051	0.3109
Onchocerca volvulus		0.047	0.3051	0.3109
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1	0.1019
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.015	0.061	0.0621
Loa Loa (eye worm)	trypsin family protein	0.0201	0.1	0.1019
Onchocerca volvulus		0.0184	0.087	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0515	0.0525
Loa Loa (eye worm)	hypothetical protein	0.047	0.3051	0.3109
Echinococcus granulosus	enteropeptidase	0.0319	0.1903	0.5475
Onchocerca volvulus		0.0201	0.1	0.1019
Onchocerca volvulus		0.0184	0.087	0.0887
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Onchocerca volvulus		0.0184	0.087	0.0887
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0201	0.1	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Schistosoma mansoni	hypothetical protein	0.0201	0.1	0.0512
Brugia malayi	Calcium binding EGF domain containing protein	0.0137	0.0515	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1	0.1019
Brugia malayi	hypothetical protein	0.0201	0.1	0.1019
Leishmania major	hypothetical protein, conserved	0.047	0.3051	0.5
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Toxoplasma gondii	microneme protein MIC4	0.0184	0.087	0.0743
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Brugia malayi	Trypsin family protein	0.0201	0.1	0.1019
Toxoplasma gondii	PAN domain-containing protein	0.0764	0.5293	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0413	0.0421
Loa Loa (eye worm)	TK/ROR protein kinase	0.047	0.3051	0.3109
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0201	0.1	0.0512
Onchocerca volvulus		0.0184	0.087	0.0887
Echinococcus granulosus	tissue type plasminogen activator	0.047	0.3051	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0201	0.1	0.1913
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0201	0.1	0.1913
Echinococcus multilocularis	transmembrane protease serine 3	0.0201	0.1	0.1913
Onchocerca volvulus		0.1358	0.9813	1
Echinococcus granulosus	Tolloid protein 1	0.015	0.061	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Toxoplasma gondii	PAN domain-containing protein	0.0184	0.087	0.0743
Brugia malayi	Kringle domain containing protein	0.047	0.3051	0.3109
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0201	0.1	0.1913
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Onchocerca volvulus		0.0184	0.087	0.0887
Schistosoma mansoni	hypothetical protein	0.0201	0.1	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0213	0.1095	0.0611
Loa Loa (eye worm)	PAN domain-containing protein	0.0184	0.087	0.0887
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0149	0.0608	0.0619
Toxoplasma gondii	microneme protein MIC17A	0.0184	0.087	0.0743
Toxoplasma gondii	microneme protein, putative	0.0184	0.087	0.0743
Brugia malayi	Trypsin family protein	0.0201	0.1	0.1019
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0702	0.0716
Echinococcus granulosus	Mastin	0.0319	0.1903	0.5475
Toxoplasma gondii	PAN domain-containing protein	0.0764	0.5293	1
Toxoplasma gondii	microneme protein MIC17C	0.0184	0.087	0.0743
Schistosoma mansoni	hypothetical protein	0.047	0.3051	0.2673
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0184	0.087	0.0743
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0201	0.1	0.0512
Brugia malayi	Trypsin family protein	0.0201	0.1	0.1019
Mycobacterium ulcerans	hypothetical protein	0.0201	0.1	0.5
Toxoplasma gondii	kringle domain-containing protein	0.047	0.3051	0.5308
Loa Loa (eye worm)	PAN domain-containing protein	0.0184	0.087	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0184	0.087	0.0887
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Loa Loa (eye worm)	PAN domain-containing protein	0.0184	0.087	0.0887
Onchocerca volvulus		0.0184	0.087	0.0887
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.047	0.3051	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0608	0.0619
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0149	0.0608	0.0619
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0184	0.087	0.0743
Onchocerca volvulus		0.0124	0.0413	0.0421
Echinococcus multilocularis	glycoprotein Antigen 5	0.0319	0.1903	0.5475
Trypanosoma cruzi	hypothetical protein, conserved	0.047	0.3051	0.5
Onchocerca volvulus	Arrow homolog	0.0149	0.0608	0.0619
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0201	0.1	0.0512
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Brugia malayi	Fibulin-1 precursor	0.0137	0.0515	0.0525
Echinococcus multilocularis	Tolloid protein 1	0.015	0.061	0.0373
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0201	0.1	0.1019
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0137	0.0515	0.0525
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.015	0.061	0.01
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Onchocerca volvulus		0.0184	0.087	0.0887
Echinococcus multilocularis	enteropeptidase	0.0319	0.1903	0.5475
Loa Loa (eye worm)	hypothetical protein	0.1358	0.9813	1
Onchocerca volvulus		0.0201	0.1	0.1019
Onchocerca volvulus		0.0184	0.087	0.0887
Toxoplasma gondii	hypothetical protein	0.0184	0.087	0.0743
Echinococcus granulosus	transmembrane protease serine 3	0.0201	0.1	0.1913
Toxoplasma gondii	subtilisin SUB12	0.0184	0.087	0.0743
Brugia malayi	Trypsin family protein	0.1358	0.9813	1
Onchocerca volvulus		0.1157	0.8282	0.844
Toxoplasma gondii	hypothetical protein	0.0184	0.087	0.0743
Onchocerca volvulus		0.0201	0.1	0.1019
Plasmodium falciparum	cysteine repeat modular protein 1	0.047	0.3051	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0184	0.087	0.0887
Toxoplasma gondii	PAN domain-containing protein	0.0184	0.087	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1	0.1019
Toxoplasma gondii	PAN domain-containing protein	0.0184	0.087	0.0743
Echinococcus granulosus	glycoprotein Antigen 5	0.0319	0.1903	0.5475
Echinococcus multilocularis	Mastin	0.0319	0.1903	0.5475
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0201	0.1	0.1913
Brugia malayi	PAN domain containing protein	0.0184	0.087	0.0887
Echinococcus multilocularis	tissue type plasminogen activator	0.047	0.3051	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0201	0.1	0.0512
Onchocerca volvulus		0.0184	0.087	0.0887
Onchocerca volvulus		0.0184	0.087	0.0887
Onchocerca volvulus		0.0201	0.1	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0515	0.0525
Brugia malayi	Muscle positioning protein 4	0.0124	0.0413	0.0421
Loa Loa (eye worm)	hypothetical protein	0.015	0.061	0.0621
Onchocerca volvulus		0.0201	0.1	0.1019
Loa Loa (eye worm)	PAN domain-containing protein	0.0184	0.087	0.0887

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.485	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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: CHEMBL2001565

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 1650311