TDR Targets

Basic information

Technical information

TDR Targets ID: 1281816
Name: N-(2,6-dimethylmorpholine-4-carbothioyl)-3-ni trobenzamide
MW: 323.367 | Formula: C14H17N3O4S
H donors: 1 H acceptors: 3 LogP: 1.91 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC1OC(C)CN(C1)C(=S)NC(=O)c1cccc(c1)[N+](=O)[O-]
InChi: 1S/C14H17N3O4S/c1-9-7-16(8-10(2)21-9)14(22)15-13(18)11-4-3-5-12(6-11)17(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,15,18,22)
InChiKey: PGLWMWSPUUOAMJ-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-(2,6-dimethylmorpholine-4-carbothioyl)-3-nitro-benzamide
N-[(2,6-dimethyl-4-morpholinyl)-thioxomethyl]-3-nitrobenzamide
N-(2,6-dimethylmorpholin-4-yl)carbothioyl-3-nitro-benzamide
Oprea1_395007
MLS000574339
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-3-nitrobenzamide
SMR000195930

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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
Schistosoma mansoni	carbonic anhydrase-related	0.1588	0.4654	0.4654
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0025	0.0025
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.007	0.007
Trypanosoma brucei	carbonic anhydrase-like protein	0.3399	1	1
Onchocerca volvulus		0.0036	0.007	0.0744
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0036	0.0069	0.0096
Leishmania major	carbonic anhydrase-like protein	0.3399	1	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.3399	1	1
Echinococcus multilocularis	carbonic anhydrase II	0.3399	1	1
Schistosoma mansoni	hypothetical protein	0.0192	0.0531	0.0531
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.3399	1	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1588	0.4654	0.4654
Schistosoma mansoni	hypothetical protein	0.1588	0.4654	0.4654
Mycobacterium ulcerans	integral membrane transporter	0.0036	0.0069	0.0092
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0893	0.2601	0.2601
Brugia malayi	N-terminal motif family protein	0.0205	0.0568	0.0568
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1588	0.4654	0.4654
Trypanosoma brucei	hypothetical protein, conserved	0.0044	0.0094	0.007
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0036	0.0069	0.0044
Schistosoma mansoni	hypothetical protein	0.0192	0.0531	0.0531
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.3399	1	1
Echinococcus multilocularis	carbonic anhydrase	0.1588	0.4654	0.4654
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.085	0.2474	0.7959
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0094	0.007
Echinococcus granulosus	carbonic anhydrase	0.1588	0.4654	0.4654
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.3399	1	1
Schistosoma mansoni	carbonic anhydrase	0.1588	0.4654	0.4654
Onchocerca volvulus		0.0286	0.0809	0.8541
Mycobacterium ulcerans	transferase	0.0074	0.0182	0.0326
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0025	0.0025
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0036	0.0069	0.0092
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1588	0.4654	0.4654
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.007	0.007
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0066	0.0066
Schistosoma mansoni	hypothetical protein	0.0036	0.007	0.007
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0258	0.0725	0.2276
Schistosoma mansoni	carbonic anhydrase-related	0.1588	0.4654	0.4654
Echinococcus granulosus	geminin	0.0192	0.0531	0.0531
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0113	0.0298	0.0298
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0205	0.0568	0.5999
Brugia malayi	Pre-SET motif family protein	0.0036	0.007	0.007
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0113	0.0298	0.0298
Schistosoma mansoni	ap endonuclease	0.0021	0.0025	0.0025
Echinococcus granulosus	carbonic anhydrase II	0.3399	1	1
Schistosoma mansoni	carbonic anhydrase	0.1582	0.4635	0.4635
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0298	0.0298
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1588	0.4654	0.4654
Toxoplasma gondii	hypothetical protein	0.1588	0.4654	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1063	0.3102	1
Loa Loa (eye worm)	hypothetical protein	0.0205	0.0568	0.0568
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.3399	1	1
Echinococcus granulosus	carbonic anhydrase	0.1588	0.4654	0.4654
Loa Loa (eye worm)	hypothetical protein	0.0333	0.0947	0.0947
Entamoeba histolytica	acetyltransferase, putative	0.0077	0.0191	0.036
Onchocerca volvulus		0.0333	0.0947	1
Loa Loa (eye worm)	hypothetical protein	0.1588	0.4654	0.4654
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0113	0.0298	0.0298
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0036	0.0069	0.0044
Schistosoma mansoni	hypothetical protein	0.0077	0.0192	0.0192
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.099	0.2886	0.9297
Plasmodium vivax	SET domain protein, putative	0.0036	0.007	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1588	0.4654	0.4654
Leishmania major	hypothetical protein, conserved	0.0044	0.0094	0.007
Plasmodium vivax	sulfate transporter, putative	0.0036	0.0069	0.9677
Plasmodium falciparum	carbonic anhydrase	0.1588	0.4654	1
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.007	0.007
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.007	0.0099
Schistosoma mansoni	ap endonuclease	0.0021	0.0025	0.0025
Entamoeba histolytica	ankyrin, putative	0.0077	0.0191	0.036
Onchocerca volvulus		0.0074	0.0182	0.1924
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.007	0.007
Echinococcus granulosus	GPCR family 2	0.0036	0.007	0.007
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1588	0.4654	0.4654
Chlamydia trachomatis	sulfate transporter	0.0036	0.0069	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.0809	0.1624
Trichomonas vaginalis	conserved hypothetical protein	0.1655	0.4851	1
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0077	0.0191	1
Onchocerca volvulus	Putative sulfate transporter	0.0223	0.0623	0.6579
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0077	0.0191	0.054
Loa Loa (eye worm)	hypothetical protein	0.0036	0.007	0.007
Echinococcus granulosus	dynactin 5 p25	0.0077	0.0191	0.0191
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0025	0.0025
Entamoeba histolytica	carbonic anhydrase, putative	0.1582	0.4635	1
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0036	0.0069	0.0096
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0182	0.0326
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.007	0.007
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0036	0.0069	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0192	0.0192
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1582	0.4635	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0077	0.0192	0.0192
Brugia malayi	Pre-SET motif family protein	0.0251	0.0706	0.0706
Brugia malayi	hypothetical protein	0.0333	0.0947	0.0947
Echinococcus multilocularis	carbonic anhydrase	0.1588	0.4654	0.4654
Mycobacterium ulcerans	hypothetical protein	0.0044	0.0094	0.0144
Schistosoma mansoni	hypothetical protein	0.0036	0.007	0.007
Mycobacterium leprae	Probable transmembrane transport protein	0.0258	0.0725	0.1219
Loa Loa (eye worm)	hypothetical protein	0.1588	0.4654	0.4654
Echinococcus multilocularis	GPCR, family 2	0.0036	0.007	0.007
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0036	0.0069	0.0044
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.3399	1	1
Leishmania major	carbonic anhydrase family protein, putative	0.1582	0.4635	0.4622
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.007	0.007
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0025	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1655	0.4851	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.007	0.007
Wolbachia endosymbiont of Brugia malayi	carbonic anhydrase	0.0044	0.0094	0.418
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.0706	0.0706
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0044	0.0094	0.0151
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0074	0.0182	0.0326
Schistosoma mansoni	carbonic anhydrase-related	0.1588	0.4654	0.4654
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.007	0.007
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.007	0.007
Mycobacterium ulcerans	carbonic anhydrase	0.1582	0.4635	0.9552
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.3399	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0025	0.0025
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0036	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0036	0.007	0.007
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.007	0.007
Onchocerca volvulus		0.0223	0.0623	0.6579
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0077	0.0191	1
Schistosoma mansoni	hypothetical protein	0.0036	0.007	0.007
Echinococcus multilocularis	geminin	0.0192	0.0531	0.0531
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0094	0.007
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.0044	0.0094	0.0226
Loa Loa (eye worm)	hypothetical protein	0.2881	0.847	0.847
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.007	0.007
Mycobacterium ulcerans	carbonic anhydrase	0.1655	0.4851	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.007	0.007
Echinococcus granulosus	carbonic anhydrase	0.1588	0.4654	0.4654
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0025	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.007	0.007
Echinococcus multilocularis	carbonic anhydrase	0.1588	0.4654	0.4654
Schistosoma mansoni	hypothetical protein	0.0036	0.007	0.007

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.5012 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 1.2589 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 22.3342 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	31.6228 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1392031

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1281816