TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.305 | Formula: C14H9N3O3S
H donors: 0 H acceptors: 3 LogP: 0.62 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(c2cccs2)[n+]([O-])c2c([n+]1[O-])cc(cc2)OC
InChi: 1S/C14H9N3O3S/c1-20-9-4-5-10-11(7-9)16(18)12(8-15)14(17(10)19)13-3-2-6-21-13/h2-7H,1H3
InChiKey: ZSFFENNYLLFMHS-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	RNA binding protein	0.0065	0.3423	0.4963
Schistosoma mansoni	hypothetical protein	0.0173	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.326	0.326
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0965	0.1394
Schistosoma mansoni	hypothetical protein	0.0037	0.1726	0.1726
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0965	0.1583
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.2331	0.2331
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0594	0.0861
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0692	0.0692
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0965	0.1065
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.002	0.0692	0.1004
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0692	0.5
Echinococcus granulosus	lamin	0.0028	0.1167	0.1167
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0692	0.1004
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0391	0.0567
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0965	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0692	0.1004
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0272	0.0394
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.2331	0.2331
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0965	0.1583
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0965	0.1394
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3423	0.3423
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.326	1
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.3423	0.4963
Echinococcus granulosus	dna polymerase eta	0.002	0.0692	0.0692
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1726	0.1726
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0965	0.2644
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.1167	0.1693
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0303	0.0303
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.2331	0.2331
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0303	0.0303
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.326	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0692	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0391	0.0567
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0692	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.1726	1
Brugia malayi	intermediate filament protein	0.0028	0.1167	0.1693
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0692	0.0692
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0594	0.0861
Schistosoma mansoni	lamin	0.0028	0.1167	0.1167
Schistosoma mansoni	DNA polymerase eta	0.002	0.0692	0.0692
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0965	0.1394
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0692	0.058
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0965	0.1065
Echinococcus granulosus	intermediate filament protein	0.0028	0.1167	0.1167
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.3423	0.4963
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0965	0.1394
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0965	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0692	1
Schistosoma mansoni	lamin	0.0028	0.1167	0.1167
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0965	0.2644
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.326	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0594	0.0861
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1726	0.1726
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0965	0.2644
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0594	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0692	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.2331	0.338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.2331	0.2331
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.1167	0.1693
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.6896	1
Trypanosoma brucei	unspecified product	0.002	0.0692	1
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0692	0.0368
Entamoeba histolytica	hypothetical protein	0.0037	0.1726	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0594	0.022
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1726	0.1726
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3423	0.3423
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.1167	0.1693
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.326	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0965	0.1394
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.2331	0.2331
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.6896	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0965	0.14
Echinococcus granulosus	dna polymerase kappa	0.002	0.0692	0.0692
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.2331	0.2331
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.3423	0.3423
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3423	0.3423
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1167	0.1693
Entamoeba histolytica	hypothetical protein	0.0037	0.1726	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0594	0.0861
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0965	0.1394
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0692	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0965	0.14
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0692	0.0692
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.3423	0.4963
Loa Loa (eye worm)	RNA binding protein	0.0065	0.3423	0.4963
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.326	1
Echinococcus multilocularis	geminin	0.0173	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.326	0.326
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0692	0.1004
Onchocerca volvulus		0.0028	0.1167	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0692	0.5
Echinococcus multilocularis	lamin dm0	0.0028	0.1167	0.1167
Brugia malayi	hypothetical protein	0.0037	0.1726	0.2503
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0692	1
Echinococcus multilocularis	lamin	0.0028	0.1167	0.1167
Echinococcus granulosus	tar DNA binding protein	0.0065	0.3423	0.3423
Entamoeba histolytica	hypothetical protein	0.0037	0.1726	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0692	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0692	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0692	0.058
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.326	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0965	0.14
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0594	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0303	0.0439
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0692	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.326	0.326
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0965	0.1065
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0965	0.1394
Echinococcus multilocularis	dna polymerase eta	0.002	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0965	0.14
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0965	0.14
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3423	0.3423
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3423	0.3423
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0692	0.0692
Echinococcus granulosus	lamin dm0	0.0028	0.1167	0.1167
Brugia malayi	MH2 domain containing protein	0.0122	0.6896	1
Schistosoma mansoni	hypothetical protein	0.0173	1	1
Giardia lamblia	DINP protein human, muc B family	0.002	0.0692	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0272	0.0394
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.326	0.326
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.2331	0.338
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0594	0.5
Echinococcus multilocularis	musashi	0.0028	0.1167	0.1167
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0965	0.14
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0965	0.1394
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0692	1
Brugia malayi	TAR-binding protein	0.0065	0.3423	0.4963
Onchocerca volvulus		0.0028	0.1167	1
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0692	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1137	0.1649
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0594	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.2331	0.2331

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 109 %	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes assessed as inhibition of parasite growth at 25 uM relative to control	ChEMBL.	20634064
IC50 (functional)	= 14.3 uM	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes	ChEMBL.	20634064

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23	20634064

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: CHEMBL1209103

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 1122308