TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.338 | Formula: C13H12N6O2S
H donors: 4 H acceptors: 3 LogP: 1.92 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)N/N=C/c1c(nc2n1ccs2)c1ccc(c(c1)O)O
InChi: 1S/C13H12N6O2S/c14-12(15)18-16-6-8-11(17-13-19(8)3-4-22-13)7-1-2-9(20)10(21)5-7/h1-6,20-21H,(H4,14,15,18)/b16-6+
InChiKey: LPDKTPRZBOFUSM-OMCISZLKSA-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
Brugia malayi	Protein kinase domain containing protein	0.038	0.2215	0.2239
Onchocerca volvulus		0.1488	0.9894	1
Echinococcus granulosus	prolyl endopeptidase	0.0686	0.4335	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0082	0.0083
Trypanosoma cruzi	hypothetical protein, conserved	0.038	0.2215	0.5015
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0715	0.0723
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0273	0.1473	0.3271
Brugia malayi	Trypsin family protein	0.1488	0.9894	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.038	0.2215	0.2239
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.038	0.2215	1
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0072	0.0082	0.5
Loa Loa (eye worm)	trypsin family protein	0.0163	0.0715	0.0723
Schistosoma mansoni	hypothetical protein	0.0163	0.0715	0.0661
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0163	0.0715	0.0723
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0686	0.4335	0.4302
Trypanosoma cruzi	oligopeptidase b	0.0273	0.1473	0.3271
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0715	0.0723
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0163	0.0715	0.1487
Onchocerca volvulus		0.0163	0.0715	0.0723
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0273	0.1473	1
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0082	0.0083
Onchocerca volvulus		0.0163	0.0715	0.0723
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0072	0.0082	0.5
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0072	0.0082	0.5
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0715	0.0723
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0686	0.4335	0.4381
Trypanosoma cruzi	prolyl endopeptidase	0.0686	0.4335	1
Loa Loa (eye worm)	hypothetical protein	0.0686	0.4335	0.4381
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0163	0.0715	0.0661
Echinococcus multilocularis	enteropeptidase	0.0163	0.0715	0.1487
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0715	0.0723
Brugia malayi	prolyl oligopeptidase family protein	0.0686	0.4335	0.4381
Onchocerca volvulus		0.0163	0.0715	0.0723
Echinococcus granulosus	tissue type plasminogen activator	0.038	0.2215	0.5015
Echinococcus multilocularis	Mastin	0.0163	0.0715	0.1487
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0072	0.0082	0.0025
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0072	0.0082	0.5
Brugia malayi	Trypsin family protein	0.0163	0.0715	0.0723
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0072	0.0082	0.0025
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0163	0.0715	0.1487
Trypanosoma brucei	prolyl endopeptidase	0.0686	0.4335	1
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0072	0.0082	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.0082	0.5
Echinococcus multilocularis	glycoprotein Antigen 5	0.0163	0.0715	0.1487
Trypanosoma cruzi	oligopeptidase b	0.0273	0.1473	0.3271
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Loa Loa (eye worm)	hypothetical protein	0.038	0.2215	0.2239
Loa Loa (eye worm)	hypothetical protein	0.1488	0.9894	1
Toxoplasma gondii	prolyl endopeptidase	0.0686	0.4335	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0171	0.0768	0.0715
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0163	0.0715	0.0661
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0686	0.4335	0.4302
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0072	0.0082	0.0025
Brugia malayi	hypothetical protein	0.0163	0.0715	0.0723
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0072	0.0082	0.5
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0686	0.4335	1
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0072	0.0082	0.5
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0614	0.3836	1
Echinococcus multilocularis	tissue type plasminogen activator	0.038	0.2215	0.5015
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0163	0.0715	0.0661
Brugia malayi	Kringle domain containing protein	0.038	0.2215	0.2239
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0273	0.1473	0.3271
Echinococcus granulosus	glycoprotein Antigen 5	0.0163	0.0715	0.1487
Brugia malayi	Trypsin-like protease protein 5	0.0163	0.0715	0.0723
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0163	0.0715	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0715	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0082	0.0083
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Onchocerca volvulus		0.038	0.2215	0.2239
Leishmania major	oligopeptidase b	0.0273	0.1473	0.3271
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.0082	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0072	0.0082	0.5
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0273	0.1473	0.3271
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1488	0.9894	0.9893
Echinococcus multilocularis	prolyl endopeptidase	0.0686	0.4335	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0072	0.0082	0.0083
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0072	0.0082	0.0083
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0163	0.0715	0.1487
Loa Loa (eye worm)	hypothetical protein	0.1488	0.9894	1
Trypanosoma brucei	oligopeptidase b	0.0273	0.1473	0.3271
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0082	0.0083
Onchocerca volvulus		0.1325	0.8763	0.8857
Echinococcus multilocularis	transmembrane protease serine 3	0.0163	0.0715	0.1487
Schistosoma mansoni	hypothetical protein	0.0163	0.0715	0.0661
Echinococcus granulosus	Mastin	0.0163	0.0715	0.1487
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0163	0.0715	0.1487
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0082	0.0083
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0072	0.0082	0.0025
Schistosoma mansoni	hypothetical protein	0.038	0.2215	0.217
Brugia malayi	Trypsin family protein	0.0163	0.0715	0.0723
Loa Loa (eye worm)	prolyl oligopeptidase	0.0072	0.0082	0.0083
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661
Echinococcus granulosus	enteropeptidase	0.0163	0.0715	0.1487
Toxoplasma gondii	kringle domain-containing protein	0.038	0.2215	0.5015
Leishmania major	hypothetical protein, conserved	0.038	0.2215	0.5015
Echinococcus granulosus	transmembrane protease serine 3	0.0163	0.0715	0.1487
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0273	0.1473	0.5
Onchocerca volvulus		0.0163	0.0715	0.0723
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0072	0.0082	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0163	0.0715	0.0661
Plasmodium falciparum	cysteine repeat modular protein 1	0.038	0.2215	1
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0273	0.1473	0.3271
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0273	0.1473	0.3271
Brugia malayi	Trypsin family protein	0.0163	0.0715	0.0723
Brugia malayi	prolyl oligopeptidase family protein	0.0072	0.0082	0.0083
Onchocerca volvulus		0.0163	0.0715	0.0723
Schistosoma mansoni	cercarial elastase (S01 family)	0.0163	0.0715	0.0661

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	< -6.08	Growth inhibitory power of the compound against human cancer cell line; (Range=-4.04 to -6.08)	ChEMBL.	15828848
LC50 (functional)	< -5.01	Cytotoxic effect of the compound against human cancer cell line; (Range=-4.01 to -5.01)	ChEMBL.	15828848
Log GI50 (functional)	< -6.08	Growth inhibitory power of the compound against human cancer cell line; (Range=-4.04 to -6.08)	ChEMBL.	15828848
Log LC50 (functional)	< -5.01	Cytotoxic effect of the compound against human cancer cell line; (Range=-4.01 to -5.01)	ChEMBL.	15828848
Log TGI (functional)	< -5.65	Cytostatic effect of the compound against human cancer cell line; (Range=-4.01 to -5.65)	ChEMBL.	15828848
TGI (functional)	< -5.65	Cytostatic effect of the compound against human cancer cell line; (Range=-4.01 to -5.65)	ChEMBL.	15828848

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 335038