TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 166.204 | Formula: C6H6N4S
H donors: 0 H acceptors: 3 LogP: 1.77 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ncn2c1ncnc2S
InChi: 1S/C6H6N4S/c1-4-5-7-2-8-6(11)10(5)3-9-4/h2-3H,1H3,(H,7,8,11)
InChiKey: IZEXPTLOJHMTQV-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	jumonji domain containing protein	0.0071	0.1794	0.11
Echinococcus multilocularis	delta aminolevulinic acid dehydratase	0.0237	0.7827	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Echinococcus multilocularis	cpg binding protein	0.0062	0.1444	0.0582
Brugia malayi	jmjC domain containing protein	0.0068	0.1667	0.2846
Schistosoma mansoni	cpg binding protein	0.0056	0.1223	0.0258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Echinococcus granulosus	delta aminolevulinic acid dehydratase	0.0237	0.7827	1
Leishmania major	cathepsin L-like protease	0.0065	0.1554	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0056	0.1223	0.1302
Brugia malayi	jmjC domain containing protein	0.0051	0.1049	0.1791
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0051	0.1049	0.1116
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0145	0.4474	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0051	0.1049	0.1116
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0088	0.2408	0.2005
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0158	0.4942	0.5743
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.352	0.3746
Mycobacterium ulcerans	delta-aminolevulinic acid dehydratase	0.0237	0.7827	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Chlamydia trachomatis	delta-aminolevulinic acid dehydratase	0.0237	0.7827	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Plasmodium falciparum	porphobilinogen synthase	0.0237	0.7827	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0296	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0555	0.0591
Trypanosoma cruzi	major cysteine proteinase, putative	0.0051	0.105	0.0013
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0296	1	1
Schistosoma mansoni	porphobilinogen synthase	0.0237	0.7827	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Echinococcus multilocularis	lysine specific demethylase 6a	0.0088	0.2408	0.2005
Brugia malayi	jmjC domain containing protein	0.0068	0.1667	0.2846
Brugia malayi	jmjC domain containing protein	0.0183	0.5857	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.1554	1
Plasmodium vivax	delta-aminolevulinic acid dehydratase, putative	0.0237	0.7827	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.1554	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.1794	0.11
Loa Loa (eye worm)	jmjC domain-containing protein	0.0183	0.5857	0.6233
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Schistosoma mansoni	porphobilinogen synthase	0.0237	0.7827	1
Mycobacterium leprae	PROBABLE DELTA-AMINOLEVULINIC ACID DEHYDRATASE HEMB (PORPHOBILINOGEN SYNTHASE) (ALAD) (ALADH)	0.0237	0.7827	0.7974
Onchocerca volvulus		0.0056	0.1223	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.0296	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0135	0.4099	0.45
Echinococcus granulosus	cpg binding protein	0.0062	0.1444	0.0582
Wolbachia endosymbiont of Brugia malayi	delta-aminolevulinic acid dehydratase	0.0237	0.7827	0.5
Brugia malayi	jmjC domain containing protein	0.0088	0.2408	0.4111
Echinococcus multilocularis	lysine specific demethylase 5A	0.0129	0.3879	0.4175
Echinococcus granulosus	lysine specific demethylase 6a	0.0088	0.2408	0.2005
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.1554	1
Schistosoma mansoni	cpg binding protein	0.0062	0.1444	0.0582
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.1794	0.11
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Leishmania major	cathepsin L-like protease	0.0065	0.1554	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0555	0.0591
Toxoplasma gondii	PLU-1 family protein	0.0048	0.0953	0.0965
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0158	0.4942	0.5743
Schistosoma mansoni	cpg binding protein	0.0062	0.1444	0.0582
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0135	0.4099	0.45
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.1554	1
Toxoplasma gondii	parasite porphobilinogen synthase PBGS	0.0237	0.7827	1
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0051	0.1049	0.109
Loa Loa (eye worm)	hypothetical protein	0.028	0.9396	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1049	0.1116
Echinococcus granulosus	lysine specific demethylase 5A	0.0135	0.4099	0.45
Brugia malayi	jmjC domain containing protein	0.0071	0.1794	0.3064
Brugia malayi	CXXC zinc finger family protein	0.0056	0.1223	0.2089
Brugia malayi	jmjC domain containing protein	0.0051	0.1049	0.1791
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0059	0.135	0.5951
Leishmania major	cathepsin L-like protease	0.0065	0.1554	1
Brugia malayi	jmjC domain containing protein	0.0051	0.1049	0.1791
Loa Loa (eye worm)	jmjC domain-containing protein	0.0051	0.1049	0.1116
Mycobacterium leprae	Possible D-ribose-binding protein	0.026	0.8679	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2408	0.2563
Trypanosoma cruzi	cruzipain precursor, putative	0.0065	0.1554	1
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0079	0.2072	0.2435

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 789.1 uM	Cytotoxic concentration required to inhibit CEM cell proliferation by 50%.	ChEMBL.	7658442
CC50 (functional)	= 789.1 uM	Cytotoxic concentration required to inhibit CEM cell proliferation by 50%.	ChEMBL.	7658442
IC50 (functional)	= 180.7 uM	Inhibitory concentration against influenza virus A in MDCK cells	ChEMBL.	7658442
IC50 (functional)	= 240.9 uM	Inhibitory concentration against influenza virus B in MDCK cells	ChEMBL.	7658442
IC50 (functional)	> 602.4 uM	Inhibitory concentration against respiratory syncytial virus in HeLa cells	ChEMBL.	7658442
IC50 (functional)	> 602.4 uM	Inhibitory concentration against parainfluenza-3 virus in vero cells	ChEMBL.	7658442
IC50 (functional)	> 602.4 uM	Inhibitory concentration against respiratory syncytial virus in HeLa cells	ChEMBL.	7658442
MTC (ADMET)	= 602.4 uM	Minimum toxic concentration required to cause a microscopically detectable alteration of normal MDCK cell morphology	ChEMBL.	7658442
MTC (ADMET)	= 602.4 uM	Minimum toxic concentration required to cause a microscopically detectable alteration of normal HeLa cell morphology	ChEMBL.	7658442
MTC (ADMET)	= 602.4 uM	Minimum toxic concentration required to cause a microscopically detectable alteration of normal vero cell morphology	ChEMBL.	7658442
MTC (ADMET)	= 602.4 uM	Minimum toxic concentration required to cause a microscopically detectable alteration of normal HeLa cell morphology	ChEMBL.	7658442

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.

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Detailed information for compound 207352