TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.34 | Formula: C13H13N5O2S
H donors: 1 H acceptors: 4 LogP: 2.94 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1nccn1CCCNc1nc2c(s1)cccc2
InChi: 1S/C13H13N5O2S/c19-18(20)13-15-7-9-17(13)8-3-6-14-12-16-10-4-1-2-5-11(10)21-12/h1-2,4-5,7,9H,3,6,8H2,(H,14,16)
InChiKey: KAQUPJAZNMGIAG-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
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0391	0.7254	0.7219
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Echinococcus granulosus	single minded 2	0.0039	0.0234	0.0109
Trichomonas vaginalis	intestinal guanylate cyclase, putative	0.0039	0.0234	0.0591
Echinococcus granulosus	casein kinase ii subunit alpha	0.0226	0.3955	0.3878
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Schistosoma mansoni	serine/threonine protein kinase	0.0529	1	1
Plasmodium vivax	pyruvate kinase, putative	0.0106	0.157	0.3771
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0039	0.0234	0.0591
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0529	1	1
Onchocerca volvulus		0.0391	0.7254	0.6742
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0039	0.0234	0.0591
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0291	0.0167
Entamoeba histolytica	protein kinase domain containing protein	0.0226	0.3955	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Schistosoma mansoni	pyruvate kinase	0.0106	0.157	0.1462
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Plasmodium falciparum	pyruvate kinase	0.0106	0.157	0.3771
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0529	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0291	0.0167
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0529	1	1
Chlamydia trachomatis	pyruvate kinase	0.0106	0.157	0.5
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0106	0.157	0.1486
Trypanosoma brucei	pyruvate kinase 1	0.0106	0.157	0.3771
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Echinococcus granulosus	snurportin 1	0.0357	0.6568	0.6524
Giardia lamblia	Kinase, CMGC CK2	0.0226	0.3955	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Plasmodium vivax	unspecified product	0.0226	0.3955	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0226	0.3955	0.3878
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0039	0.0234	0.0591
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0106	0.157	1
Trypanosoma brucei	STE group serine/threonine-protein kinase, putative	0.0044	0.0347	0.0576
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0039	0.0234	0.0136
Echinococcus granulosus	voltage gated potassium channel	0.0039	0.0234	0.0109
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0106	0.157	0.3969
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0039	0.0234	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0931	0.0816
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0234	0.0109
Loa Loa (eye worm)	pyruvate kinase	0.0106	0.157	0.1462
Schistosoma mansoni	pyruvate kinase	0.0106	0.157	0.1462
Brugia malayi	RNA, U transporter 1	0.0095	0.1353	0.1267
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0529	1	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase type, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0529	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Echinococcus multilocularis	pyruvate kinase	0.0106	0.157	0.1462
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0039	0.0234	0.0591
Trypanosoma brucei	pyruvate kinase 1, putative	0.0106	0.157	0.3771
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Toxoplasma gondii	CMGC kinase, CK2 family	0.0226	0.3955	1
Entamoeba histolytica	pyruvate kinase, putative	0.0074	0.0931	0.2355
Trichomonas vaginalis	pyruvate kinase, putative	0.0106	0.157	0.3969
Echinococcus multilocularis	pyruvate kinase	0.0084	0.1125	0.1012
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	protein kinase	0.0226	0.3955	0.3878
Echinococcus granulosus	pyruvate kinase	0.0106	0.157	0.1462
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Leishmania major	casein kinase II, putative	0.0226	0.3955	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0074	0.0931	0.0816
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0106	0.157	0.1486
Loa Loa (eye worm)	hypothetical protein	0.0106	0.157	0.1462
Echinococcus granulosus	pyruvate kinase	0.0054	0.0543	0.0422
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0234	0.0109
Entamoeba histolytica	hypothetical protein	0.0042	0.0291	0.0735
Brugia malayi	Casein kinase II, alpha chain	0.0226	0.3955	0.3895
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0039	0.0234	0.0109
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0234	0.0109
Trichomonas vaginalis	adenylate cyclase type VI, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Echinococcus granulosus	pyruvate kinase	0.0054	0.0543	0.0422
Echinococcus multilocularis	pyruvate kinase	0.0054	0.0543	0.0422
Trichomonas vaginalis	guanylate cyclase beta 2 subunit, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0039	0.0234	0.0591
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0106	0.157	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Trypanosoma brucei	Casein kinase II	0.0226	0.3955	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Toxoplasma gondii	pyruvate kinase PyK1	0.0106	0.157	0.3771
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Echinococcus multilocularis	pyruvate kinase	0.0054	0.0543	0.0422
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase type, putative	0.0039	0.0234	0.0591
Echinococcus multilocularis	pyruvate kinase	0.0054	0.0543	0.0422
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Plasmodium falciparum	pyruvate kinase 2	0.0054	0.0543	0.1089
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Echinococcus granulosus	pyruvate kinase	0.0106	0.157	0.1462
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylyl cyclase type V, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Entamoeba histolytica	hypothetical protein	0.0042	0.0291	0.0735
Giardia lamblia	Pyruvate kinase	0.0106	0.157	0.3009
Plasmodium vivax	pyruvate kinase 2, putative	0.0054	0.0543	0.1089
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Echinococcus multilocularis	voltage gated potassium channel	0.0039	0.0234	0.0109
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Entamoeba histolytica	hypothetical protein	0.0042	0.0291	0.0735
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Entamoeba histolytica	casein kinase, putative	0.0226	0.3955	1
Echinococcus multilocularis	pyruvate kinase	0.0106	0.157	0.1462
Leishmania major	pyruvate kinase	0.0106	0.157	0.3969
Toxoplasma gondii	pyruvate kinase PyKII	0.0054	0.0543	0.1089
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0529	1	1
Trichomonas vaginalis	adenylate cyclase type vIII, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0226	0.3955	0.3878
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0106	0.157	0.3969
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	hypothetical protein	0.0357	0.6568	0.6524
Trichomonas vaginalis	pyruvate kinase, putative	0.0106	0.157	0.3969
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	hypothetical protein	0.0042	0.0291	0.0167
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0234	0.0109
Loa Loa (eye worm)	pyruvate kinase	0.0106	0.157	0.1462
Schistosoma mansoni	60S ribosomal protein L21	0.0039	0.0234	0.0109
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0234	0.0109
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	CMGC family protein kinase	0.0226	0.3955	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Echinococcus granulosus	pyruvate kinase	0.0054	0.0543	0.0422
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Entamoeba histolytica	hypothetical protein	0.0042	0.0291	0.0735
Leishmania major	pyruvate kinase	0.0106	0.157	0.3969
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0039	0.0234	0.0136
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0039	0.0234	0.0591
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0039	0.0234	0.0109
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Echinococcus multilocularis	snurportin 1	0.0357	0.6568	0.6524
Trichomonas vaginalis	adenylate cyclase type, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	pyruvate kinase	0.0054	0.0543	0.0422
Mycobacterium ulcerans	pyruvate kinase	0.0106	0.157	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0039	0.0234	0.0591
Brugia malayi	Importin beta-1 subunit	0.0033	0.0126	0.0028
Trichomonas vaginalis	guanylate cyclase beta 1 subunit, putative	0.0039	0.0234	0.0591
Schistosoma mansoni	hypothetical protein	0.0039	0.0234	0.0109
Trichomonas vaginalis	hypothetical protein	0.0039	0.0234	0.0591
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0357	0.6568	0.6524
Brugia malayi	hypothetical protein	0.0042	0.0291	0.0194
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0291	0.0167
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0234	0.0591
Loa Loa (eye worm)	pyruvate kinase	0.0106	0.157	0.1462
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0234	0.0109
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0226	0.3955	1
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0039	0.0234	0.0591
Trichomonas vaginalis	guanylate cyclase, putative	0.0039	0.0234	0.0591
Trypanosoma cruzi	casein kinase II, putative	0.0226	0.3955	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0039	0.0234	0.0591
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0226	0.3955	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.88 uM	Antimicrobial activity against Trypanosoma cruzi Tulahuen C4 amastigotes infected in rat L6 cells after 96 hrs by beta-galactosidase reporter gene assay	ChEMBL.	24012457
IC50 (functional)	= 11.4 uM	Antimicrobial activity against Leishmania donovani MHOM-ET-67/L82 amastigotes after 72 hrs by Alamar blue assay	ChEMBL.	24012457
IC50 (functional)	= 52.5 uM	Antimicrobial activity against blood stream form of Trypanosoma brucei rhodesiense STIB 900 after 72 hrs by Alamar blue assay	ChEMBL.	24012457
Ratio IC50 (functional)	= 0.4	Ratio of banznidazole IC50 to compound IC50 for Trypanosoma cruzi Tulahuen C4 amastigotes	ChEMBL.	24012457

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23	24012457
Leishmania donovani	ChEMBL23	24012457

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: CHEMBL2442720

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 1792522