TDR Targets

Basic information

Technical information

TDR Targets ID: 1414101
Name: [3-(morpholine-4-carbothioyl)phenyl] 2,4-dini trobenzoate
MW: 417.393 | Formula: C18H15N3O7S
H donors: 0 H acceptors: 5 LogP: 2.68 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Oc1cccc(c1)C(=S)N1CCOCC1
InChi: 1S/C18H15N3O7S/c22-18(15-5-4-13(20(23)24)11-16(15)21(25)26)28-14-3-1-2-12(10-14)17(29)19-6-8-27-9-7-19/h1-5,10-11H,6-9H2
InChiKey: AMIVWHGPYKDMKY-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

2,4-dinitrobenzoic acid [3-(morpholino-thioxomethyl)phenyl] ester
2,4-dinitrobenzoic acid [3-(morpholine-4-carbothioyl)phenyl] ester
(3-morpholin-4-ylcarbothioylphenyl) 2,4-dinitrobenzoate
2,4-Dinitro-benzoic acid 3-(morpholine-4-carbothioyl)-phenyl ester
BAS 00607867
Oprea1_382067
ST5300237

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0578	0.2714
Echinococcus multilocularis	muscleblind protein 1	0.018	0.293	0.293
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0578	0.2714
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0578	0.0578
Toxoplasma gondii	peptidase family M13 protein	0.0088	0.0846	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0145	0.2129	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0324	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0348	0.6717	0.7593
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0088	0.0846	0.0846
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0145	0.2129	1
Onchocerca volvulus		0.0493	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0846	0.0957
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0578	0.0653
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0065	0.0324	0.0366
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Mycobacterium ulcerans	aminopeptidase N PepN	0.0145	0.2129	1
Entamoeba histolytica	aminopeptidase, putative	0.0145	0.2129	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0359	0.0406
Trypanosoma cruzi	aminopeptidase, putative	0.0145	0.2129	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0578	0.2714
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0094	0.0975	0.4578
Loa Loa (eye worm)	hypothetical protein	0.018	0.293	0.3313
Brugia malayi	TAR-binding protein	0.0076	0.0578	0.0578
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0094	0.0975	0.4578
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Trypanosoma brucei	Aminopeptidase M1, putative	0.0145	0.2129	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0359	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0846	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0359	0.0406
Brugia malayi	Peptidase family M1 containing protein	0.0145	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0324	0.0366
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0065	0.0324	0.0366
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0209	0.0209
Brugia malayi	Muscleblind-like protein	0.018	0.293	0.293
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0051	0	0.5
Mycobacterium leprae	probable zinc metalloprotease	0.0088	0.0846	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0578	0.0578
Onchocerca volvulus		0.0145	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0359	0.0406
Loa Loa (eye worm)	hypothetical protein	0.018	0.293	0.3313
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Mycobacterium ulcerans	zinc metalloprotease	0.0088	0.0846	0.3975
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2978	0.3366
Echinococcus multilocularis	muscleblind protein	0.018	0.293	0.293
Brugia malayi	hypothetical protein	0.0145	0.2129	0.2129
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0145	0.2129	1
Echinococcus granulosus	endothelin converting enzyme 1	0.0088	0.0846	0.0846
Onchocerca volvulus		0.0182	0.2978	0.2978
Echinococcus granulosus	aminopeptidase N	0.0493	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0578	0.2714
Loa Loa (eye worm)	hypothetical protein	0.0442	0.8846	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0578	0.0653
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0578	0.0653
Brugia malayi	Peptidase family M13 containing protein	0.0088	0.0846	0.0846
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0145	0.2129	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0209	0.0236
Echinococcus multilocularis	aminopeptidase N	0.0493	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0209	0.0236
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0145	0.2129	1
Loa Loa (eye worm)	aminopeptidase N	0.0145	0.2129	0.2407
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0094	0.0975	0.0975
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0359	0.0406
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0975	0.1102
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0399	0.7871	0.8898
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0051	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0209	0.0209
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0578	0.2714
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0145	0.2129	1
Echinococcus granulosus	muscleblind protein	0.018	0.293	0.293
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0145	0.2129	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0324	0.0366
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0051	0	0.5
Brugia malayi	RNA binding protein	0.0076	0.0578	0.0578
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0051	0	0.5
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0145	0.2129	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0145	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0846	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0359	0.0406
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0145	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0324	0.0366
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0578	0.0578
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0088	0.0846	0.3975
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0975	0.1102
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0088	0.0846	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0145	0.2129	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0145	0.2129	1
Brugia malayi	hypothetical protein	0.0182	0.2978	0.2978
Echinococcus multilocularis	endothelin converting enzyme 1	0.0088	0.0846	0.0846

Activities

Activity type	Activity value	Assay description	Source	Reference
AbsAC40_uM (functional)	16.41 uM	PubChem BioAssay. In vivo-based yeast HTS counterscreen to detect compounds rescuing yeast growth/survival of Saccharomyces cerevisiae SKN7-mediated toxicity Measured in Whole Organism System Using Plate Reader - 2120-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	> 64.618 uM	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 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)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	26.6795 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

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: CHEMBL1548455

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 1414101