TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 244.354 | Formula: C11H20N2O2S
H donors: 3 H acceptors: 2 LogP: 1.05 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCCCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChi: 1S/C11H20N2O2S/c14-6-4-2-1-3-5-9-10-8(7-16-9)12-11(15)13-10/h8-10,14H,1-7H2,(H2,12,13,15)/t8-,9-,10-/m0/s1
InChiKey: WJXHGPZGUGYUGT-GUBZILKMSA-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
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Schistosoma mansoni	hypothetical protein	0.0358	1	1
Brugia malayi	RNA, U transporter 1	0.0095	0.2061	1
Treponema pallidum	biotin--acetyl-CoA-carboxylase ligase	0.0229	0.6106	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Entamoeba histolytica	hypothetical protein, conserved	0.0033	0.0173	0.1379
Echinococcus multilocularis	biotin protein ligase	0.005	0.0701	0.0519
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Echinococcus multilocularis	N terminal of biotin protein ligase	0.0069	0.1254	0.1083
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Trypanosoma cruzi	Biotin--acetyl-CoA-carboxylase ligase, putative	0.005	0.0701	1
Schistosoma mansoni	biotin-protein ligase	0.0069	0.1254	0.1083
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0259	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0259	0.0069
Mycobacterium ulcerans	bifunctional protein BirA	0.0214	0.5664	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0033	0.0173	0.1379
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0358	1	1
Echinococcus granulosus	5'partial\|biotin protein ligase	0.0036	0.0259	0.0069
Loa Loa (eye worm)	biotin protein ligase 1	0.005	0.0701	0.0519
Wolbachia endosymbiont of Brugia malayi	biotin-(acetyl-CoA carboxylase) ligase	0.005	0.0701	0.5
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0	0.5
Plasmodium falciparum	biotin protein ligase, putative	0.005	0.0701	1
Trichomonas vaginalis	importin beta-1, putative	0.0027	0	0.5
Giardia lamblia	Hypothetical protein	0.005	0.0701	0.5
Plasmodium vivax	biotin--[acetyl-CoA-carboxylase] synthetase, putative	0.005	0.0701	1
Echinococcus multilocularis	snurportin 1	0.0358	1	1
Mycobacterium leprae	POSSIBLE BIFUNCTIONAL PROTEIN BirA: BIOTIN OPERON REPRESSOR + BIOTIN--[ACETYL-COA-CARBOXYLASE] SYNTHETASE (BIOTIN--PROTEIN LIGAS	0.0036	0.0259	0.5
Plasmodium falciparum	biotin--acetyl-CoA-carboxylase, putative	0.005	0.0701	1
Trypanosoma cruzi	Biotin--acetyl-CoA-carboxylase ligase, putative	0.005	0.0701	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0192	0.5
Echinococcus granulosus	N terminal of biotin protein ligase	0.0069	0.1254	0.1083
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Brugia malayi	biotin--acetyl-CoA-carboxylase ligase family protein	0.005	0.0701	0.2723
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Trypanosoma brucei	Biotin--acetyl-CoA-carboxylase ligase, putative	0.005	0.0701	1
Entamoeba histolytica	biotin--acetyl-CoA-carboxylase ligase, putative	0.005	0.0701	0.5588
Chlamydia trachomatis	hypothetical protein	0.0069	0.1254	1
Leishmania major	biotin/lipoate protein ligase-like protein	0.005	0.0701	1
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1
Schistosoma mansoni	biotin-protein ligase	0.005	0.0701	0.0519
Echinococcus multilocularis	biotin protein ligase	0.005	0.0701	0.0519
Entamoeba histolytica	hypothetical protein, conserved	0.0069	0.1254	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 20 uM	Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting	ChEMBL.	24900501

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: CHEMBL2063399

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1665739