TDR Targets

Basic information

Technical information

TDR Targets ID: 132432
Name: methyl 2-oxo-3-[1-[4-(1,1,3-trioxo-1,2-benzot hiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxa zole-6-carboxylate
MW: 513.563 | Formula: C25H27N3O7S
H donors: 0 H acceptors: 5 LogP: 2.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1ccc2c(c1)oc(=O)n2C1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
InChi: 1S/C25H27N3O7S/c1-34-24(30)17-8-9-20-21(16-17)35-25(31)28(20)18-10-14-26(15-11-18)12-4-5-13-27-23(29)19-6-2-3-7-22(19)36(27,32)33/h2-3,6-9,16,18H,4-5,10-15H2,1H3
InChiKey: JWKSOUFQGFGEKE-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

methyl 2-oxo-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]-4-piperidyl]-1,3-benzoxazole-6-carboxylate
2-oxo-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]-4-piperidinyl]-1,3-benzoxazole-6-carboxylic acid methyl ester
2-keto-3-[1-[4-(1,1,3-triketo-1,2-benzothiazol-2-yl)butyl]-4-piperidyl]-1,3-benzoxazole-6-carboxylic acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor alpha 1D	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924

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
Trichomonas vaginalis	phosphofructokinase, putative	0.013	0.1394	0.4394
Entamoeba histolytica	hypothetical protein	0.0043	0.0318	0.0833
Loa Loa (eye worm)	phosphofructokinase	0.013	0.1394	0.2384
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0044	0.0332	1
Loa Loa (eye worm)	CYP4Cod1	0.0027	0.0125	0.0213
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Leishmania major	ATP-dependent phosphofructokinase	0.013	0.1394	1
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0088	0.0875	0.0875
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.2893	1
Echinococcus granulosus	inositol monophosphatase 1	0.0044	0.0332	0.0332
Entamoeba histolytica	hypothetical protein	0.0043	0.0318	0.0833
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0332	0.1634
Brugia malayi	6-phosphofructokinase	0.013	0.1394	0.2218
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0332	0.1634
Schistosoma mansoni	inositol monophosphatase	0.0044	0.0332	0.0015
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.013	0.1394	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.2893	1
Schistosoma mansoni	ceramide glucosyltransferase	0.0489	0.585	0.5713
Trichomonas vaginalis	inositol monophosphatase, putative	0.0044	0.0332	0.0419
Entamoeba histolytica	hypothetical protein	0.0043	0.0318	0.0833
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0318	0.0318
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.013	0.1394	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1934	0.6413
Entamoeba histolytica	hypothetical protein	0.0043	0.0318	0.0833
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.2893	1
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0088	0.0875	0.0875
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.013	0.1394	1
Loa Loa (eye worm)	6-phosphofructokinase	0.013	0.1394	0.2384
Plasmodium vivax	6-phosphofructokinase, putative	0.0035	0.022	0.5
Giardia lamblia	Ceramide glucosyltransferase	0.0222	0.2534	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0318	0.0318
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0489	0.585	1
Brugia malayi	phosphofructokinase	0.013	0.1394	0.2218
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0044	0.0332	0.0419
Schistosoma mansoni	ceramide glucosyltransferase	0.0489	0.585	0.5713
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.013	0.1394	1
Brugia malayi	hypothetical protein	0.0145	0.1587	0.2555
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0044	0.0332	0.0954
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Trichomonas vaginalis	phosphofructokinase, putative	0.013	0.1394	0.4394
Echinococcus granulosus	ceramide glucosyltransferase	0.0489	0.585	0.585
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0035	0.022	0.5
Entamoeba histolytica	phosphofructokinase, putative	0.013	0.1394	1
Brugia malayi	Cytochrome P450 family protein	0.0062	0.056	0.076
Schistosoma mansoni	microtubule-associated protein tau	0.0824	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.2893	1
Entamoeba histolytica	phosphofructokinase, putative	0.013	0.1394	1
Entamoeba histolytica	phosphofructokinase, putative	0.013	0.1394	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0332	0.1634
Echinococcus multilocularis	inositol monophosphatase 1	0.0044	0.0332	0.0332
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0125	0.0213
Brugia malayi	Inositol-1	0.0044	0.0332	0.0362
Echinococcus granulosus	6 phosphofructokinase	0.013	0.1394	0.1394
Schistosoma mansoni	6-phosphofructokinase	0.013	0.1394	0.1112
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0035	0.022	0.5
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	0.2893	0.4945
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0044	0.0332	0.1634
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0251	0.2893	0.4835
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Plasmodium vivax	6-phosphofructokinase, putative	0.0035	0.022	0.5
Schistosoma mansoni	inositol monophosphatase	0.0044	0.0332	0.0015
Brugia malayi	hypothetical protein	0.0043	0.0318	0.0338
Loa Loa (eye worm)	inositol-1	0.0044	0.0332	0.0568
Schistosoma mansoni	6-phosphofructokinase	0.013	0.1394	0.1112
Trichomonas vaginalis	phosphofructokinase, putative	0.013	0.1394	0.4394
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0035	0.022	0.5
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0489	0.585	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0044	0.0332	0.0419
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0125	0.0213
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.013	0.1394	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.2893	1
Brugia malayi	Ceramide glucosyltransferase	0.0489	0.585	1
Schistosoma mansoni	amine GPCR	0.0411	0.4885	0.4717
Loa Loa (eye worm)	hypothetical protein	0.0379	0.4481	0.7661
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0035	0.022	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1824	0.6002
Loa Loa (eye worm)	6-phosphofructokinase	0.013	0.1394	0.2384
Brugia malayi	6-phosphofructokinase	0.013	0.1394	0.2218
Echinococcus multilocularis	microtubule associated protein 2	0.0824	1	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0044	0.0332	0.1634
Loa Loa (eye worm)	cytochrome P450 family protein	0.0062	0.056	0.0957
Trichomonas vaginalis	phosphofructokinase, putative	0.013	0.1394	0.4394
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.2893	1
Echinococcus multilocularis	6 phosphofructokinase	0.013	0.1394	0.1394
Mycobacterium ulcerans	6-phosphofructokinase	0.013	0.1394	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0044	0.0332	0.5
Echinococcus multilocularis	ceramide glucosyltransferase	0.0489	0.585	0.585
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1934	0.6413

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1033 nM	Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells	ChEMBL.	9873563
Ki (binding)	= 1033 nM	Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells	ChEMBL.	9873563
Ki (binding)	= 1958 nM	Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.	ChEMBL.	9873563
Ki (binding)	= 1958 nM	Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.	ChEMBL.	9873563
Ki (binding)	= 3429 nM	Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.	ChEMBL.	9873563
Ki (binding)	= 3429 nM	Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.	ChEMBL.	9873563
Selectivity (binding)	= 2	Compound was evaluated for selectivity towards alpha1a over alpha1b receptor; 2x	ChEMBL.	9873563
Selectivity (binding)	= 3	Compound was evaluated for selectivity towards alpha1a over alpha1d receptor; 3x	ChEMBL.	9873563

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: CHEMBL311290
PubChem: 19085921

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 132432