TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.443 | Formula: C20H15N7O3S
H donors: 0 H acceptors: 7 LogP: 3.23 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc(c2nnc3n2nc(s3)c2cccc(c2)[N+](=O)[O-])c(=O)c2c1nc(C)cc2
InChi: 1S/C20H15N7O3S/c1-3-25-10-15(16(28)14-8-7-11(2)21-17(14)25)18-22-23-20-26(18)24-19(31-20)12-5-4-6-13(9-12)27(29)30/h4-10H,3H2,1-2H3
InChiKey: IWBSQBHXCWOCIS-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)	TAR-binding protein	0.0132	0.3486	0.4575
Echinococcus granulosus	tar DNA binding protein	0.0132	0.3486	0.3486
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0727	0.0727
Loa Loa (eye worm)	glutaminase 2	0.027	0.762	1
Brugia malayi	Inositol-1	0.0039	0.0672	0.0882
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3486	0.3486
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0157	0.4246	0.5573
Brugia malayi	RNA binding protein	0.0132	0.3486	0.4575
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0727	0.0954
Schistosoma mansoni	hypothetical protein	0.0349	1	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3578	0.4696
Entamoeba histolytica	hypothetical protein	0.0043	0.0797	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0727	1
Mycobacterium ulcerans	glutaminase	0.027	0.762	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0244	0.032
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0567	0.0744
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.004	0.0727	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.0797	0.0797
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0727	0.0954
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0244	0.3084
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0244	0.032
Entamoeba histolytica	hypothetical protein	0.0043	0.0797	1
Brugia malayi	hypothetical protein	0.0135	0.3578	0.4696
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0244	0.0245
Onchocerca volvulus	Huntingtin homolog	0.0135	0.3578	0.8331
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0244	0.3084
Loa Loa (eye worm)	inositol-1	0.0039	0.0672	0.0882
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1056	0.1386
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0928	0.1218
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1056	0.1386
Onchocerca volvulus		0.0157	0.4246	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0928	0.0928
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3486	0.3486
Loa Loa (eye worm)	glutaminase	0.027	0.762	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0059	0.0077
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.0672	0.0811
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0132	0.3486	0.4575
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3486	0.3486
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.004	0.0727	1
Brugia malayi	hypothetical protein	0.0043	0.0797	0.1046
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.0672	0.774
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.0727	1
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0672	0.0672
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0797	0.0797
Echinococcus multilocularis	tar DNA binding protein	0.0132	0.3486	0.3486
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0567	0.0744
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3486	0.3486
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0059	0.0077
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0928	0.0928
Onchocerca volvulus	Huntingtin homolog	0.0135	0.3578	0.8331
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3578	0.4696
Toxoplasma gondii	exonuclease III APE	0.004	0.0727	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0928	0.0928
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.004	0.0727	0.0883
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0059	0.0429
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0244	0.0245
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0727	0.0727
Schistosoma mansoni	ap endonuclease	0.004	0.0727	0.0727
Trichomonas vaginalis	glutaminase, putative	0.027	0.762	1
Echinococcus multilocularis	geminin	0.0349	1	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0672	0.887
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.004	0.0727	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0672	0.0672
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.0551	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0244	0.032
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0244	0.0245
Treponema pallidum	exodeoxyribonuclease (exoA)	0.004	0.0727	0.5
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.004	0.0727	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0797	0.0797
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0244	0.032
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0244	0.0245
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.004	0.0727	1
Loa Loa (eye worm)	RNA binding protein	0.0132	0.3486	0.4575
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0928	0.1218
Entamoeba histolytica	hypothetical protein	0.0043	0.0797	1
Brugia malayi	glutaminase DH11.1	0.027	0.762	1
Brugia malayi	hypothetical protein	0.0157	0.4246	0.5573
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0244	0.0245
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1056	0.1386
Schistosoma mansoni	glutaminase	0.027	0.762	0.762
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0059	0.0077
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0244	0.0245
Brugia malayi	RNA recognition motif domain containing protein	0.0132	0.3486	0.4575
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0797	0.0797
Schistosoma mansoni	ap endonuclease	0.004	0.0727	0.0727
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0727	0.8726
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0727	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0059	0.0077
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0928	0.0928
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0244	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1056	0.1386
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0244	0.0245
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3486	0.3486
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0672	0.0672
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.004	0.0727	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0567	0.0567
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0928	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0059	0.0077
Entamoeba histolytica	hypothetical protein	0.0043	0.0797	1
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0672	0.0672
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0244	0.032
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0928	0.0928
Schistosoma mansoni	hypothetical protein	0.0349	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0244	0.032
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.0551	0.7475
Brugia malayi	TAR-binding protein	0.0132	0.3486	0.4575
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0727	0.0078
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0928	0.0928
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0727	0.0078

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC90 (functional)	= 125 ug ml-1	Antibacterial activity against Escherichia coli ATCC 8739 after 24 hrs by broth micro dilution assay	ChEMBL.	21752498

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: CHEMBL1822802

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 1041105