TDR Targets

Basic information

Technical information

TDR Targets ID: 798979
Name: N-(3-methylbutyl)-4-[(2-methylphenyl)methyl]- 3-oxo-1,4-benzothiazine-6-carboxamide
MW: 382.519 | Formula: C22H26N2O2S
H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)CS2)C
InChi: 1S/C22H26N2O2S/c1-15(2)10-11-23-22(26)17-8-9-20-19(12-17)24(21(25)14-27-20)13-18-7-5-4-6-16(18)3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)
InChiKey: UTZMNXMJNBXRQJ-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

N-isopentyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
N-isoamyl-3-keto-4-(2-methylbenzyl)-1,4-benzothiazine-6-carboxamide
EU-0055209

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
Echinococcus multilocularis	glycoprotein Antigen 5	0.00138283	0.0132765	0.0701886
Onchocerca volvulus		0.00138283	0.0132765	0.0701886
Mycobacterium ulcerans	hypothetical protein	0.00138283	0.0132765	0.5
Toxoplasma gondii	1,3(4)-beta-glucanase	0.00337915	0.0793378	0.0793378
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Toxoplasma gondii	microneme protein, putative	0.00337915	0.0793378	0.0793378
Schistosoma mansoni	hypothetical protein	0.00138283	0.0132765	0.00684254
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Loa Loa (eye worm)	PAN domain-containing protein	0.00337915	0.0793378	0.236948
Toxoplasma gondii	PAN/Apple domain-containing protein	0.00337915	0.0793378	0.0793378
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Leishmania major	hypothetical protein, conserved	0.00517957	0.138917	0.734407
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Loa Loa (eye worm)	casein kinase II	0.00190545	0.030571	0.0913025
Loa Loa (eye worm)	hypothetical protein	0.00134621	0.0120648	0.0360323
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.00517957	0.138917	0.414884
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Echinococcus multilocularis	laminin	0.00134621	0.0120648	0.0637825
Toxoplasma gondii	kringle domain-containing protein	0.00517957	0.138917	0.138917
Brugia malayi	Trypsin-like protease protein 5	0.00138283	0.0132765	0.0396512
Echinococcus granulosus	transmembrane protease serine 3	0.00138283	0.0132765	0.0701886
Toxoplasma gondii	PAN domain-containing protein	0.0312008	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.00134621	0.0120648	0.0360323
Toxoplasma gondii	calcium binding egf domain-containing protein	0.00134621	0.0120648	0.0120648
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.00669772	0.189155	0.189155
Brugia malayi	casein kinase II, putaitve	0.00190545	0.030571	0.0913025
Echinococcus multilocularis	fibrillin 1	0.00134621	0.0120648	0.0637825
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Brugia malayi	Kringle domain containing protein	0.00517957	0.138917	0.414884
Loa Loa (eye worm)	hypothetical protein	0.00134621	0.0120648	0.0360323
Brugia malayi	Csnk2b protein	0.00669772	0.189155	0.564924
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.00669772	0.189155	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Toxoplasma gondii	subtilisin SUB12	0.00337915	0.0793378	0.0793378
Loa Loa (eye worm)	hypothetical protein	0.00134621	0.0120648	0.0360323
Loa Loa (eye worm)	hypothetical protein	0.00517957	0.138917	0.414884
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Echinococcus multilocularis	Tolloid protein 1	0.00134621	0.0120648	0.0637825
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.00669772	0.189155	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.00138283	0.0132765	0.0701886
Onchocerca volvulus		0.00138283	0.0132765	0.0701886
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Onchocerca volvulus		0.00138283	0.0132765	0.0701886
Toxoplasma gondii	hypothetical protein	0.00337915	0.0793378	0.0793378
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Echinococcus granulosus	casein kinase ii subunit beta	0.00669772	0.189155	1
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.00138283	0.0132765	0.0396512
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.00134621	0.0120648	0.0360323
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Loa Loa (eye worm)	Csnk2b protein	0.00669772	0.189155	0.564924
Toxoplasma gondii	ck2 beta subunit	0.00669772	0.189155	0.189155
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.00134621	0.0120648	0.0360323
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Echinococcus multilocularis	transmembrane protease serine 3	0.00138283	0.0132765	0.0701886
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Toxoplasma gondii	microneme protein MIC17B	0.00337915	0.0793378	0.0793378
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.00669772	0.189155	1
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.00669772	0.189155	1
Toxoplasma gondii	microneme protein MIC4	0.00337915	0.0793378	0.0793378
Schistosoma mansoni	casein kinase II beta subunit	0.00669772	0.189155	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Toxoplasma gondii	hypothetical protein	0.00337915	0.0793378	0.0793378
Brugia malayi	Trypsin family protein	0.00138283	0.0132765	0.0396512
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.00669772	0.189155	1
Brugia malayi	Trypsin family protein	0.00138283	0.0132765	0.0396512
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.00669772	0.189155	1
Schistosoma mansoni	hypothetical protein	0.00138283	0.0132765	0.00684254
Onchocerca volvulus		0.00138283	0.0132765	0.0701886
Trypanosoma cruzi	hypothetical protein, conserved	0.00517957	0.138917	0.734407
Toxoplasma gondii	PAN domain-containing protein	0.00337915	0.0793378	0.0793378
Brugia malayi	Trypsin family protein	0.00138283	0.0132765	0.0396512
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.0701886
Onchocerca volvulus		0.00517957	0.138917	0.734407
Echinococcus multilocularis	casein kinase ii subunit beta	0.00669772	0.189155	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.00134621	0.0120648	0.0360323
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Brugia malayi	Trypsin family protein	0.00138283	0.0132765	0.0396512
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Toxoplasma gondii	microneme protein MIC17A	0.00337915	0.0793378	0.0793378
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.00138283	0.0132765	0.0701886
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.00138283	0.0132765	0.00684254
Toxoplasma gondii	PAN domain-containing protein	0.00337915	0.0793378	0.0793378
Plasmodium falciparum	casein kinase II beta chain	0.00669772	0.189155	1
Loa Loa (eye worm)	PAN domain-containing protein	0.00337915	0.0793378	0.236948
Toxoplasma gondii	PAN domain-containing protein	0.0312008	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Toxoplasma gondii	calcium binding egf domain-containing protein	0.00134621	0.0120648	0.0120648
Echinococcus multilocularis	Mastin	0.00138283	0.0132765	0.0701886
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.00669772	0.189155	1
Echinococcus granulosus	glycoprotein Antigen 5	0.00138283	0.0132765	0.0701886
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.00669772	0.189155	1
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Echinococcus multilocularis	tissue type plasminogen activator	0.00517957	0.138917	0.734407
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Echinococcus granulosus	laminin	0.00134621	0.0120648	0.0637825
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0111	0.334832	1
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Brugia malayi	hypothetical protein	0.00138283	0.0132765	0.0396512
Plasmodium falciparum	casein kinase II beta chain	0.00669772	0.189155	1
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Echinococcus multilocularis	enteropeptidase	0.00138283	0.0132765	0.0701886
Loa Loa (eye worm)	hypothetical protein	0.00337915	0.0793378	0.236948
Toxoplasma gondii	PAN domain-containing protein	0.00337915	0.0793378	0.0793378
Brugia malayi	Fibulin-1 precursor	0.00134621	0.0120648	0.0360323
Echinococcus granulosus	Mastin	0.00138283	0.0132765	0.0701886
Loa Loa (eye worm)	trypsin family protein	0.00138283	0.0132765	0.0396512
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.00669772	0.189155	1
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Loa Loa (eye worm)	PAN domain-containing protein	0.00337915	0.0793378	0.236948
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Brugia malayi	Variant SH3 domain containing protein	0.0111	0.334832	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Plasmodium vivax	casein kinase II beta chain, putative	0.00669772	0.189155	1
Onchocerca volvulus		0.00337915	0.0793378	0.419433
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Plasmodium vivax	casein kinase II beta chain, putative	0.00669772	0.189155	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.00138283	0.0132765	0.00684254
Loa Loa (eye worm)	hypothetical protein	0.00134621	0.0120648	0.0360323
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.00138283	0.0132765	0.0701886
Onchocerca volvulus		0.00138283	0.0132765	0.0701886
Echinococcus granulosus	Tolloid protein 1	0.00134621	0.0120648	0.0637825
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Schistosoma mansoni	hypothetical protein	0.00517957	0.138917	0.716312
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Giardia lamblia	Casein kinase II beta chain	0.00669772	0.189155	1
Loa Loa (eye worm)	hypothetical protein	0.00134621	0.0120648	0.0360323
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.00138283	0.0132765	0.00684254
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Onchocerca volvulus		0.00138283	0.0132765	0.0701886
Echinococcus granulosus	tissue type plasminogen activator	0.00517957	0.138917	0.734407
Loa Loa (eye worm)	PAN domain-containing protein	0.00337915	0.0793378	0.236948
Brugia malayi	Calcium binding EGF domain containing protein	0.00134621	0.0120648	0.0360323
Brugia malayi	PAN domain containing protein	0.00337915	0.0793378	0.236948
Onchocerca volvulus	Arrow homolog	0.00134621	0.0120648	0.0637825
Toxoplasma gondii	microneme protein MIC17C	0.00337915	0.0793378	0.0793378
Echinococcus granulosus	enteropeptidase	0.00138283	0.0132765	0.0701886
Loa Loa (eye worm)	hypothetical protein	0.00138283	0.0132765	0.0396512
Brugia malayi	Protein kinase domain containing protein	0.00517957	0.138917	0.414884
Trichomonas vaginalis	casein kinase II beta chain, putative	0.00669772	0.189155	1
Toxoplasma gondii	PAN domain-containing protein	0.00337915	0.0793378	0.0793378
Loa Loa (eye worm)	PAN domain-containing protein	0.00337915	0.0793378	0.236948

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 15 uM	Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	= 15 uM	Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	> 15 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	> 15 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
Percent growth inhibition (functional)	= -10 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye	Saint Jude.	20485428
Percent growth inhibition (functional)	= -4.1 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye	Saint Jude.	20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20485428

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: CHEMBL600437
Search by Saint Jude

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 798979