TDR Targets

Basic information

Technical information

TDR Targets ID: 1270943
Name: [4-(morpholine-4-carbothioyl)phenyl] 2-nitrob enzoate
MW: 372.395 | Formula: C18H16N2O5S
H donors: 0 H acceptors: 3 LogP: 2.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: S=C(c1ccc(cc1)OC(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1
InChi: 1S/C18H16N2O5S/c21-18(15-3-1-2-4-16(15)20(22)23)25-14-7-5-13(6-8-14)17(26)19-9-11-24-12-10-19/h1-8H,9-12H2
InChiKey: LFJIDPQLWIKTFV-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-nitrobenzoic acid [4-(morpholino-thioxomethyl)phenyl] ester
2-nitrobenzoic acid [4-(morpholine-4-carbothioyl)phenyl] ester
(4-morpholin-4-ylcarbothioylphenyl) 2-nitrobenzoate
4-(4-morpholinylcarbonothioyl)phenyl 2-nitrobenzoate
MLS000974587
SMR000496801
ZINC01191808

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	EYA transcriptional coactivator and phosphatase 2	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_129664	All targets in OG5_129664
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	eyes absent homolog	Get druggable targets OG5_129664	All targets in OG5_129664

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	pyruvate dehydrogenase	0.0473	0.3086	0.3086
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.0073	0.0222
Brugia malayi	Nuclear hormone receptor-like 1	0.0054	0.0076	0.0076
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.0946	0.2878
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0054	0.0076	0.0076
Echinococcus granulosus	acetylcholinesterase	0.0072	0.0202	0.0202
Echinococcus multilocularis	carboxylesterase 5A	0.0072	0.0202	0.0202
Schistosoma mansoni	eyes absent homolog	0.0106	0.0452	0.0452
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0073	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0054	0.0076	0.0076
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0054	0.0076	0.0076
Mycobacterium ulcerans	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0072	0.0202	0.0202
Mycobacterium ulcerans	beta-lactamase	0.0043	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0054	0.0076	0.0076
Echinococcus multilocularis	ecdysone induced protein 78C	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0452	0.0452
Schistosoma mansoni	thyroid hormone receptor	0.0054	0.0076	0.0076
Schistosoma mansoni	retinoic acid receptor RXR	0.0054	0.0076	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0217	0.1248	0.1248
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.1436	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0054	0.0076	0.0076
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0054	0.0076	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0054	0.0076	0.0076
Brugia malayi	MAP kinase sur-1	0.0054	0.0073	0.0073
Trypanosoma brucei	protein kinase, putative	0.0054	0.0073	0.0222
Giardia lamblia	Kinase, CMGC MAPK	0.0054	0.0073	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0054	0.0076	0.0076
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0054	0.0076	0.0076
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0203	0.1146	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0054	0.0076	0.0076
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.0073	0.0073
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.0073	0.0222
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0054	0.0076	0.0076
Echinococcus multilocularis	acetylcholinesterase	0.0072	0.0202	0.0202
Brugia malayi	kinase, mitochondrial precursor	0.0501	0.3286	0.3286
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.1436	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1682	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0054	0.0076	0.0076
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0058	0.0105	0.0105
Plasmodium vivax	hypothetical protein, conserved	0.0043	0	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.0073	0.0222
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0073	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0054	0.0076	0.0076
Schistosoma mansoni	lipoxygenase	0.0058	0.0105	0.0105
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0175	0.0946	0.8253
Echinococcus granulosus	FTZ F1 alpha	0.0054	0.0076	0.0076
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0073	1
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.0946	0.2878
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0054	0.0076	0.0076
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0501	0.3286	0.3286
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.1436	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0054	0.0076	0.0613
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0054	0.0076	0.0076
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0054	0.0076	0.0076
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0501	0.3286	0.3286
Onchocerca volvulus	Bile acid receptor homolog	0.0217	0.1248	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0054	0.0076	0.0076
Echinococcus granulosus	acetylcholinesterase	0.0072	0.0202	0.0202
Echinococcus multilocularis	muscleblind protein 1	0.018	0.0983	0.0983
Loa Loa (eye worm)	carboxylesterase	0.0072	0.0202	0.0202
Onchocerca volvulus	Protein ultraspiracle homolog	0.0054	0.0076	0.0613
Brugia malayi	steroid hormone receptor	0.0054	0.0076	0.0076
Echinococcus multilocularis	FTZ F1 alpha	0.0054	0.0076	0.0076
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.0073	0.0073
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0501	0.3286	0.3286
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0058	0.0105	0.0105
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.0073	0.0073
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0073	0.0222
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.0073	0.0222
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0054	0.0076	0.0076
Brugia malayi	nuclear receptor NHR-88	0.0054	0.0076	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Brugia malayi	hypothetical protein	0.0106	0.0452	0.0452
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0054	0.0076	0.0076
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0054	0.0076	0.0076
Echinococcus granulosus	carboxylesterase 5A	0.0072	0.0202	0.0202
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0072	0.0202	0.0202
Schistosoma mansoni	coup transcription factor	0.0054	0.0076	0.0076
Mycobacterium leprae	conserved hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Brugia malayi	Carboxylesterase family protein	0.0072	0.0202	0.0202
Loa Loa (eye worm)	steroid hormone receptor	0.0054	0.0076	0.0076
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0054	0.0076	0.0076
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0054	0.0076	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0054	0.0076	0.0076
Echinococcus multilocularis	muscleblind protein	0.018	0.0983	0.0983
Onchocerca volvulus		0.0054	0.0076	0.0613
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0054	0.0076	0.0076
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0054	0.0076	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0054	0.0076	0.0076
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.0202	0.0202
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.0073	0.0637
Loa Loa (eye worm)	hypothetical protein	0.018	0.0983	0.0983
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0202	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Mycobacterium leprae	Probable lipase LipE	0.0043	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0054	0.0076	0.0076
Echinococcus granulosus	muscleblind protein	0.018	0.0983	0.0983
Brugia malayi	nuclear hormone receptor	0.0054	0.0076	0.0076
Schistosoma mansoni	pyruvate dehydrogenase	0.0473	0.3086	0.3086
Schistosoma mansoni	pyruvate dehydrogenase	0.0501	0.3286	0.3286
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0054	0.0076	0.0076
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Brugia malayi	Steroid receptor seven-up type 2	0.0054	0.0076	0.0076
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0054	0.0076	0.0076
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0501	0.3286	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0202	0.0202
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0501	0.3286	0.3286
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0073	0.0073
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0054	0.0076	0.0076
Schistosoma mansoni	RAR-like nuclear receptor	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.018	0.0983	0.0983
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0501	0.3286	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0054	0.0076	0.0076
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0054	0.0076	0.0076
Brugia malayi	Muscleblind-like protein	0.018	0.0983	0.0983
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0054	0.0076	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0054	0.0076	0.0076
Brugia malayi	ecdysteroid receptor	0.0217	0.1248	0.1248
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0073	0.0222
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.0073	0.0222
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0073	1
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.0946	0.2878
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0501	0.3286	1
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.0073	0.0073
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0054	0.0076	0.0076
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0054	0.0076	0.0076
Brugia malayi	photoreceptor-specific nuclear receptor	0.0054	0.0076	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0054	0.0076	0.0076
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0054	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0076	0.0076
Echinococcus multilocularis	acetylcholinesterase	0.0072	0.0202	0.0202
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0054	0.0076	0.0076
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0054	0.0076	0.0076
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.1436	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 25.4 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]	ChEMBL.	No reference
Potency (functional)	= 0.3548 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (binding)	11.2202 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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)	13.4614 uM	PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1374850

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 1270943