TDR Targets

Basic information

Technical information

TDR Targets ID: 58103
Name: (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2 -yl)methyl diethyl phosphate
MW: 405.403 | Formula: C16H24NO7PS
H donors: 0 H acceptors: 4 LogP: 2.38 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOP(=O)(OCN1C(=O)c2c(S1(=O)=O)cccc2C(CC)C)OCC
InChi: 1S/C16H24NO7PS/c1-5-12(4)13-9-8-10-14-15(13)16(18)17(26(14,20)21)11-24-25(19,22-6-2)23-7-3/h8-10,12H,5-7,11H2,1-4H3
InChiKey: IVXZMLNXFGQCCP-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

diethyl (1,1,3-trioxo-4-sec-butyl-1,2-benzothiazol-2-yl)methyl phosphate
phosphoric acid diethyl (1,1,3-trioxo-4-sec-butyl-1,2-benzothiazol-2-yl)methyl ester
phosphoric acid diethyl (1,1,3-triketo-4-sec-butyl-1,2-benzothiazol-2-yl)methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	elastase, neutrophil expressed	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	transmembrane protease serine 3	elastase, neutrophil expressed	267 aa	236 aa	27.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0228	0.0316	0.0978
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0228	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0228	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0228	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1143	0.3232	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0228	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0228	0.0316	0.0316
Loa Loa (eye worm)	phosphatidylinositol 3	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0228	0.0316	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0143	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0228	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0228	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0143	0.0047	0.1478
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Leishmania major	hypothetical protein, conserved	0.1187	0.3371	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0047	0.1478
Giardia lamblia	GTOR	0.0228	0.0316	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.3268	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0047	0.1478
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0228	0.0316	0.0316
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0228	0.0316	0.0316
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0228	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0228	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0228	0.0316	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0228	0.0316	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0228	0.0316	0.0316
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0228	0.0316	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 83 %	In vivo inhibitory activity of 10 mg/kg compound administered subcutaneously against Human leukocyte elastase induced hemorrhage in hamster	ChEMBL.	7739015
K inact (binding)	= 800000 M-1 s-1	Inhibitory activity against Human leukocyte elastase as kinetic constant for inhibition (inactivation)	ChEMBL.	7739015
K inact (binding)	= 800000 M-1 s-1	Inhibitory activity against Human leukocyte elastase as kinetic constant for inhibition (inactivation)	ChEMBL.	7739015
Ki (binding)	= 0.07 nM	In vitro inhibitory activity against Human leukocyte elastase	ChEMBL.	7739015
Ki (binding)	= 0.07 nM	In vitro inhibitory activity against Human leukocyte elastase	ChEMBL.	7739015
Kreact (binding)	= 0.000056 s-1	Inhibitory activity against Human leukocyte elastase was determined in vitro and expressed as kinetic constant for inhibition (reactivity)	ChEMBL.	7739015
Kreact (binding)	= 0.000056 s-1	Inhibitory activity against Human leukocyte elastase was determined in vitro and expressed as kinetic constant for inhibition (reactivity)	ChEMBL.	7739015

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: CHEMBL41881
PubChem: 10092679

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 58103