TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.401 | Formula: C21H23BrN4O3S
H donors: 1 H acceptors: 4 LogP: 3.77 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)Br)CSc1c(cnc2c1c(=O)n(C)c(=O)n2C)CC(C)C
InChi: 1S/C21H23BrN4O3S/c1-12(2)9-13-10-23-19-17(20(28)26(4)21(29)25(19)3)18(13)30-11-16(27)24-15-7-5-14(22)6-8-15/h5-8,10,12H,9,11H2,1-4H3,(H,24,27)
InChiKey: PSGVPQGMEKUKNT-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)	follicle stimulating hormone receptor	0.0241	1	1
Brugia malayi	hypothetical protein	0.0075	0.2562	0.2358
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0267	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.003	0.0556	0.0556
Echinococcus granulosus	lamin dm0	0.0056	0.1723	0.1946
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0267	1
Echinococcus multilocularis	musashi	0.0056	0.1723	0.1946
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.2562	0.3202
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0423	0.0423
Entamoeba histolytica	hypothetical protein	0.0075	0.2562	1
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.2562	0.156
Brugia malayi	cytoplasmic intermediate filament protein	0.003	0.0556	0.0297
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0267	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0267	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1723	0.1723
Schistosoma mansoni	hypothetical protein	0.0075	0.2562	0.156
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0267	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0267	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1677	0.1677
Brugia malayi	Intermediate filament tail domain containing protein	0.0056	0.1723	0.1496
Brugia malayi	intermediate filament protein	0.0056	0.1723	0.1496
Schistosoma mansoni	hypothetical protein	0.0176	0.7104	1
Schistosoma mansoni	hypothetical protein	0.0176	0.7104	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2562	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2562	1
Echinococcus multilocularis	lamin	0.0056	0.1723	0.1946
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0267	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0267	0.5
Echinococcus granulosus	geminin	0.0176	0.7104	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0377	0.0377
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0056	0.1723	0.1723
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0267	0.0267
Entamoeba histolytica	hypothetical protein	0.0075	0.2562	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0267	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0267	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0267	0.0267
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0267	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0267	0.0267
Echinococcus granulosus	lamin	0.0056	0.1723	0.1946
Onchocerca volvulus		0.0056	0.1723	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0267	0.5
Echinococcus multilocularis	lamin dm0	0.0056	0.1723	0.1946
Echinococcus granulosus	intermediate filament protein	0.0056	0.1723	0.1946
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0267	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0377	0.0377
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0267	1
Onchocerca volvulus		0.0056	0.1723	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.2562	0.3202
Echinococcus multilocularis	geminin	0.0176	0.7104	1
Loa Loa (eye worm)	intermediate filament protein	0.0056	0.1723	0.1723
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0267	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 702457