TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.85 | Formula: C16H11ClN2O9S2
H donors: 5 H acceptors: 9 LogP: 2.56 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)O
InChi: 1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)
InChiKey: KBLPVLOHGYMDQP-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
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0667	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.012	0.012
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0667	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0096	0.0096
Entamoeba histolytica	fatty acid elongase, putative	0.0087	0.1053	1
Echinococcus multilocularis	tumor protein p63	0.035	0.5108	0.5
Brugia malayi	hypothetical protein	0.0026	0.012	0.0065
Echinococcus granulosus	tumor protein p63	0.035	0.5108	0.5
Loa Loa (eye worm)	glutaminase	0.0265	0.3795	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0096	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0087	0.1053	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.012	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0096	0.0096
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0096	0.0252
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0096	0.0096
Schistosoma mansoni	glutaminase	0.0265	0.3795	1
Loa Loa (eye worm)	glutaminase 2	0.0265	0.3795	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.012	0.0315
Brugia malayi	glutaminase DH11.1	0.0265	0.3795	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0506	0.1334
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.012	0.5
Trichomonas vaginalis	glutaminase, putative	0.0265	0.3795	0.5
Leishmania major	hypothetical protein, conserved	0.0026	0.012	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.012	0.012
Entamoeba histolytica	fatty acid elongase, putative	0.0087	0.1053	1
Mycobacterium ulcerans	glutaminase	0.0265	0.3795	0.3795
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0667	1	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0667	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0096	0.0252
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.012	0.012
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0096	0.0096
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0096	0.0096
Entamoeba histolytica	fatty acid elongase, putative	0.0087	0.1053	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0096	0.0096
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0096	0.0252
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0096	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0096	0.0096
Entamoeba histolytica	fatty acid elongase, putative	0.0087	0.1053	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0096	0.0096
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0096	0.0096
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0667	1	1
Onchocerca volvulus		0.0051	0.0506	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0096	0.0096

Activities

No activities found for this compound.

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: CHEMBL1626072

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 1469401