TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480 | Formula: C21H22ClN3O4S2
H donors: 0 H acceptors: 4 LogP: 4.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c2c1nc(s2)N1CCN(CC1)C(=O)CS(=O)(=O)c1ccc(cc1)Cl)C
InChi: 1S/C21H22ClN3O4S2/c1-14-3-8-17(29-2)19-20(14)30-21(23-19)25-11-9-24(10-12-25)18(26)13-31(27,28)16-6-4-15(22)5-7-16/h3-8H,9-13H2,1-2H3
InChiKey: KREQYJUEPQCSBB-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
Brugia malayi	beta-lactamase family protein	0.003	0.129	0.129
Toxoplasma gondii	ABC1 family protein	0.003	0.129	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.003	0.129	0.1322
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Schistosoma mansoni	survival motor neuron protein	0.0041	0.1807	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.003	0.129	0.129
Brugia malayi	hypothetical protein	0.02	0.9763	0.9763
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.003	0.129	0.714
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0041	0.1807	0.1807
Brugia malayi	beta-lactamase family protein	0.003	0.129	0.129
Loa Loa (eye worm)	hypothetical protein	0.02	0.9763	0.9763
Trypanosoma brucei	hypothetical protein, conserved	0.003	0.129	0.5
Mycobacterium leprae	Probable lipase LipE	0.003	0.129	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.003	0.129	0.5
Onchocerca volvulus		0.0041	0.1807	1
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.6082	0.6082
Loa Loa (eye worm)	hypothetical protein	0.003	0.129	0.129
Loa Loa (eye worm)	beta-lactamase	0.003	0.129	0.129
Trichomonas vaginalis	D-aminoacylase, putative	0.003	0.129	0.5
Leishmania major	hypothetical protein, conserved	0.003	0.129	0.5
Brugia malayi	beta-lactamase	0.003	0.129	0.129
Echinococcus granulosus	muscleblind protein	0.0126	0.6082	0.623
Trichomonas vaginalis	D-aminoacylase, putative	0.003	0.129	0.5
Echinococcus multilocularis	muscleblind protein	0.0126	0.6082	0.623
Onchocerca volvulus		0.003	0.129	0.714
Onchocerca volvulus		0.003	0.129	0.714
Mycobacterium ulcerans	lipase LipD	0.003	0.129	0.5
Brugia malayi	Muscleblind-like protein	0.0126	0.6082	0.6082
Mycobacterium leprae	conserved hypothetical protein	0.003	0.129	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0195	0.9491	1
Trichomonas vaginalis	esterase, putative	0.003	0.129	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.129	0.129
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.003	0.129	0.129
Loa Loa (eye worm)	hypothetical protein	0.003	0.129	0.129
Schistosoma mansoni	hypothetical protein	0.0041	0.1807	1
Echinococcus multilocularis	survival motor neuron protein 1	0.02	0.9763	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.003	0.129	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.129	0.129
Plasmodium vivax	hypothetical protein, conserved	0.003	0.129	0.5
Onchocerca volvulus		0.003	0.129	0.714
Echinococcus multilocularis	muscleblind protein 1	0.0126	0.6082	0.623
Loa Loa (eye worm)	hypothetical protein	0.0126	0.6082	0.6082
Mycobacterium ulcerans	hypothetical protein	0.003	0.129	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.003	0.129	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.129	0.129
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.003	0.129	0.714
Echinococcus granulosus	survival motor neuron protein 1	0.02	0.9763	1
Trichomonas vaginalis	D-aminoacylase, putative	0.003	0.129	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.129	0.129
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.129	0.5
Mycobacterium ulcerans	beta-lactamase	0.003	0.129	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.129	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.003	0.129	0.1322
Mycobacterium ulcerans	esterase/lipase LipP	0.003	0.129	0.5

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 681086